GENERAL INFO
| Title: | 4_m062x_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97703 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C15H14 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -579.965138307 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -579.9651383 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0800 | -0.0078 | 0.0750 | 0.1100 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.4330 | -87.9413 | -80.5436 | -1.6809 | -0.2098 | 1.9208 |
Report data
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