GENERAL INFO
| Title: | /DGPC CAS_DGPC_RIprim |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1595 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C1558H3074FeN453O801S9 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -13 5 1 5 1 5 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4550.81329962 | Eh |
| low model | 144.681262643932 | Eh |
| high model | -4288.940312415953 | Eh |
| low real | 126.573744547288 | Eh |
| Oniom : Extrapolated energy | -4307.047830512597 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -117.1917246 | Eh |
Spin
S^2
S**2 before annihilation = 7.0125Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 156.9624 | -392.8942 | 20.7400 | 423.5955 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12793.5882 | -13436.8308 | -13445.1650 | -1166.0472 | -2649.2624 | -2618.1758 |
Report data
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