GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_6_//gas_molsimps/Cr_oct_desorbed_6_ OH//gas_molsimps/Cr_oct_desorbed_6_/OH HS Cr_oct_desorbed_6_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195780 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H17CrN4O5 |
| 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: | -1530.25475810 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1530.2547581 | Eh |
Spin
S^2
S**2 before annihilation = 3.7835Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0801 | 5.8972 | 13.0165 | 14.2903 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.1622 | -212.0038 | -178.3507 | -36.0606 | 2.0198 | -2.0623 |
Report data
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