GENERAL INFO
| Title: | //gas_molsimps Cr_31a_19//gas_molsimps/Cr_31a_19 VAC//gas_molsimps/Cr_31a_19/VAC HS Cr_31a_19_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195862 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19CrN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1605.59252333 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1605.5925233 | Eh |
Spin
S^2
S**2 before annihilation = 6.0276Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6685 | 0.6314 | -10.7313 | 10.7707 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.1178 | -136.4464 | -199.9199 | -17.4945 | -1.7906 | 10.2103 |
Report data
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