GENERAL INFO
| Title: | TS23_Ni |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/390 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Borowski, Tomasz |
| Formula: | C 977 H 2495 N 262 Ni 1 O 795 S 8 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER |
MOLECULAR INFO
| Charge / Multiplicity: | -5 3 2 3 2 3 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3041.74038439 | Eh |
| low model | -1.068716330549 | Eh |
| high model | -2798.813302704669 | Eh |
| low real | -16.976499377025 | Eh |
| Oniom : Extrapolated energy | -2814.721085751145 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -243.995798 | Eh |
Spin
S^2
S**2 before annihilation = 2.0071Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -956.8820 | -990.8432 | -1049.8331 | 1731.9189 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34624.9912 | -43664.8379 | -41664.9971 | -37087.5030 | -33879.5947 | -35200.5078 |
Report data
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