GENERAL INFO
| Title: | /GROUP_C/Singlet 20 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4327 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Escayola, Silvia |
| Formula: | C4H11Cl2NOsP2 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1907.98429986 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1907.9842999 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.9671 | -0.0215 | 0.4721 | 6.9832 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.9397 | -90.5133 | -119.4278 | -0.6268 | -3.0376 | -2.2852 |
Report data
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