GENERAL INFO
| Title: | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_antiferro |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5995 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C22H38F5FeN4O3 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3067.39436190 | Eh |
Spin
S^2
S**2 before annihilation = 7.0429Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.0036 | -0.5094 | 2.2148 | 7.3632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.2008 | -181.1655 | -174.4591 | -14.8095 | -9.3739 | 1.0811 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3067.39436190 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3067.3943619 | Eh |
Spin
S^2
S**2 before annihilation = 7.0429Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.0036 | -0.5094 | 2.2148 | 7.3632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.2008 | -181.1655 | -174.4591 | -14.8095 | -9.3739 | 1.0811 |
Report data
This HTML file
