GENERAL INFO
| Title: | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216450 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C22H29N2O5 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1341.27333828 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1341.2733383 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.2750 | 6.1373 | 2.4780 | 13.9457 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.1855 | -132.0959 | -164.1377 | 1.9249 | -0.5513 | 6.5430 |
Report data
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