9/12/2019 Web GAMESS -- Job Status

(1) MOs of H2
Chem Compute GAMESS TINKER For Instructors ELMA's Dashboard
Examine the Molecular Orbitals
Experiments Background Theory Prelab Submit Job Status
1. Write down your job number
(6 digit number at the left).
Check on a Submission: Instructions
Check if the calculation was
successful.
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Job ID: Check on Job Download Input File Download Output File 2. Find the optimized H-H bond
distance. Double click on one
H-atom and then double click
Job 122275 (Jetstream) Success on the other.

BENZENA OPTIMIZE 6-31G* B3LYP D6h neutral singlet 3. Under visualizations choose
Orbital 1. Describe this orbital.
EXECUTION OF GAMESS TERMINATED NORMALLY Thu Sep 12 04:16:18 2 Is it bonding or antibonding?
TOTAL CPU TIME = 31.6 ( 0.5 MIN) Is the overlap constructive or
Wait for the gears to stop spinning at the bottom. Please sav destructive? Is this the HOMO
or LUMO?
your output file instead of opening it

Energy Units: kJ/mol

Disable Molecule Refresh 4. Now choose Orbital 2. Answer
the same questions as above.
Electronic Energy = -609363.38 kJ / mol
5. Create a molecular orbital
diagram for H2. The energies
are given next to the orbital
number in kcal / mol. Assign
electrons to the lowest energy
orbitals. Draw a picture of the
HOMO and LUMO on the
diagram.

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9/12/2019 Web GAMESS -- Job Status

(1) MOs of H2
Examine the Molecular Orbitals

1. Write down your job number

(6 digit number at the left).
Check if the calculation was
successful.

2. Find the optimized H-H bond

distance. Double click on one
H-atom and then double click
on the other.

3. Under visualizations choose

Orbital 1. Describe this orbital.
Is it bonding or antibonding?
Is the overlap constructive or
destructive? Is this the HOMO
or LUMO?

4. Now choose Orbital 2. Answer

the same questions as above.

5. Create a molecular orbital

diagram for H2. The energies
Label Atoms are given next to the orbital
number in kcal / mol. Assign
Visualizations electrons to the lowest energy
orbitals. Draw a picture of the
Rotations,
HOMO and LUMO on the
Orbitals Translations, diagram.
kJ / mol Vibrations
cm^-1
31) E = 802.88 (E2G) None Calculated
30) E = 507.25 (B1U)
29) E = 485.45 (E2G)
28) E = 485.45 (E2G)
27) E = 438.72 (B2G)
26) E = 388.05 (E1U)
25) E = 388.05 (E1U)
24) E = 246.27 (A1G)
23) E = 18.12 (E2U)
22) E = 18.12 (E2U)

MO Cutoff 0.05

Do More Calculations

Dipole Moment Bond Dipoles

Electrostatic
UV-Vis
Potential

Thermo IR

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