GENERAL INFO
| Title: | /noDisp/complexes sin-cotame4piram |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15653 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 H 12 O 1 Ta 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: | -329.698609489 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -329.6986095 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6439 | -0.0083 | -0.0007 | 2.6439 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.3066 | -54.8470 | -54.8494 | 0.0173 | 0.0016 | 0.0002 |
Report data
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