GENERAL INFO
| Title: | /GROUP_C/Singlet 21 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4326 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Escayola, Silvia |
| Formula: | C4H13Cl2NOsP3 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2250.27152466 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2250.2715247 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.4511 | 0.8214 | -0.0004 | 16.4716 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.8093 | -123.5054 | -96.2893 | 2.4883 | 0.0018 | -0.0233 |
Report data
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