GENERAL INFO
| Title: | i2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192954 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Galvao, Tiago |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0751 | 3.3797 | 0.9847 | 4.6742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.5495 | -158.3842 | -197.3115 | -3.9748 | 13.1155 | 3.8449 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0003 | 3.2618 | 0.0010 | 3.2618 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -167.4883 | -163.7848 | -202.4467 | 0.0007 | 17.2038 | 0.0045 |
Report data
This HTML file
