GENERAL INFO
| Title: | /Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216482 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C22H27N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1264.60963109 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1264.6096311 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.3347 | 0.3429 | -3.6838 | 15.7747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.3472 | -131.4311 | -158.9852 | 14.8561 | -14.0210 | 8.1134 |
Report data
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