GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_10//gas_molsimps/Cr_3a1_10 OOH//gas_molsimps/Cr_3a1_10/OOH HS Cr_3a1_10_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195833 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23CrN4O4 |
| 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: | -1801.57145746 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1801.5714575 | Eh |
Spin
S^2
S**2 before annihilation = 3.7804Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1598 | 3.6803 | 4.9426 | 6.1643 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -170.3183 | -210.6270 | -243.3387 | -0.3566 | 0.2744 | 2.6502 |
Report data
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