GENERAL INFO
| Title: | /noDisp/complexes sin-bpinmno3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15267 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 4 B 1 Mn 1 O 5 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -583.970078701 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -583.9700787 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4960 | -0.0066 | -0.0534 | 5.4962 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.7083 | -66.2317 | -61.5577 | -0.0071 | -0.2225 | -0.3169 |
Report data
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