GENERAL INFO
| Title: | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216449 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C22H27N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1264.81515573 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1264.8151557 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.2631 | 0.2964 | -3.6225 | 14.7189 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.0910 | -130.2863 | -157.7096 | 14.3774 | -13.4821 | 8.0552 |
Report data
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