GENERAL INFO
| Title: | /noDisp/complexes sin-bpinZrCl5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15242 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 B 1 Cl 5 O 2 Zr 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2602.43315539 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2602.4331554 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.1204 | -0.0001 | 0.0011 | 8.1204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8568 | -160.7988 | -154.9616 | 0.0010 | 0.0039 | 0.4823 |
Report data
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