GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_2_//gas_molsimps/Cr_oct_desorbed_2_ OOH//gas_molsimps/Cr_oct_desorbed_2_/OOH HS Cr_oct_desorbed_2_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195788 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20CrN5O6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1928.69079014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1928.6907901 | Eh |
Spin
S^2
S**2 before annihilation = 3.8055Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4689 | 8.5119 | 10.2580 | 13.7736 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.5558 | -197.4379 | -289.5535 | -5.6619 | 5.8253 | 20.3175 |
Report data
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