GENERAL INFO
| Title: | mol_84 |
| Browse item: | https://os170.hpc.ku.dk:443/browse/handle/100/31 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Bro-Jørgensen, William |
| Formula: | C8H8 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -309.139394725 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -309.1393947 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2953 | 0.2647 | 0.0003 | 0.3966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.4543 | -48.3949 | -30.4550 | 0.2792 | -2.0059 | -0.2985 |
Report data
This HTML file
