GENERAL INFO
| Title: | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NC_PARALLEL_RC_antiferro |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5999 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C21H38F2FeN5O |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2634.31281191 | Eh |
Spin
S^2
S**2 before annihilation = 7.0437Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3997 | -2.8486 | -2.6814 | 4.5894 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -206.9220 | -157.4947 | -149.2507 | -22.6496 | 10.6129 | 2.3335 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2634.31281191 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2634.3128119 | Eh |
Spin
S^2
S**2 before annihilation = 7.0437Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3997 | -2.8486 | -2.6814 | 4.5894 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -206.9220 | -157.4947 | -149.2507 | -22.6496 | 10.6129 | 2.3335 |
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