GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_9_//gas_molsimps/Cr_3a1_9_ VAC//gas_molsimps/Cr_3a1_9_/VAC HS Cr_3a1_9_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195793 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19CrN5O2 |
| 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: | -1512.89450484 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1512.8945048 | Eh |
Spin
S^2
S**2 before annihilation = 6.2256Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.9503 | 1.4758 | 8.3482 | 10.9626 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.1650 | -197.5321 | -197.8931 | -10.2925 | -9.4136 | -10.1159 |
Report data
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