GENERAL INFO
| Title: | /DPC/direct CAS_DPC_direct_TS_H1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1580 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C1557H3100FeN451O815S9 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -13 5 2 5 2 5 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4406.74544884 | Eh |
| low model | 4.133528265259 | Eh |
| high model | -4141.590872736352 | Eh |
| low real | -13.719467929849 | Eh |
| Oniom : Extrapolated energy | -4159.443868931460 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -261.0210478 | Eh |
Spin
S^2
S**2 before annihilation = 6.6377Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 98.1905 | -131.7760 | 242.1814 | 292.6741 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10924.7588 | -16819.4050 | -13837.4215 | 1516.7022 | -268.9770 | -2832.1355 |
Report data
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