GENERAL INFO
| Title: | //gas_molsimps Cr_31a_5_//gas_molsimps/Cr_31a_5_ OH//gas_molsimps/Cr_31a_5_/OH HS Cr_31a_5_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195852 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24CrN5O |
| 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: | -1554.64003974 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1554.6400397 | Eh |
Spin
S^2
S**2 before annihilation = 3.7777Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2673 | 0.2557 | 4.5875 | 6.2706 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.9740 | -107.2126 | -173.4528 | 3.3168 | -0.2622 | 2.7221 |
Report data
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