GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_4_ Cr_pbp_4_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195784 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20CrN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1761.74610974 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1761.7461097 | Eh |
Spin
S^2
S**2 before annihilation = 6.0298Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0078 | 3.9467 | 0.4529 | 3.9726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.9203 | -192.7468 | -280.1622 | 0.0491 | -0.7263 | 6.4668 |
Report data
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