GENERAL INFO
| Title: | /noDisp/complexes sin-bpincro3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15274 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 B 1 Cr 1 O 5 |
| 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: | -566.804945484 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -566.8049455 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6724 | -0.0033 | -0.0576 | 8.6726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.7169 | -77.0842 | -71.3360 | 0.0278 | -0.3364 | -0.5149 |
Report data
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