GENERAL INFO
| Title: | PhI_bp86 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97632 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C6H5I |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -529.574434997 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -529.574435 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8285 | 0.0000 | 0.0000 | 1.8285 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.9933 | -57.0183 | -66.2011 | 0.0000 | 0.0000 | 0.0000 |
Report data
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