GENERAL INFO
| Title: | /noDisp/complexes sin-fpdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15611 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 F 1 P 1 Pd 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -571.018368468 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -571.0183685 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8536 | 2.4511 | 4.8192 | 5.7157 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.9415 | -49.4316 | -59.4077 | 2.6355 | 5.1798 | -6.8488 |
Report data
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