GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_3_//gas_molsimps/Cr_3a1_3_ OH//gas_molsimps/Cr_3a1_3_/OH HS Cr_3a1_3_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195804 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H23CrN6O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1570.65080877 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1570.6508088 | Eh |
Spin
S^2
S**2 before annihilation = 3.7764Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2050 | 0.3663 | 4.9690 | 5.9243 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.4465 | -111.4457 | -153.6988 | 8.2321 | 3.0581 | -2.3108 |
Report data
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