GENERAL INFO
| Title: | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_A2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216454 |
| 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: | -1264.86324311 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1264.8632431 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.9145 | 4.6754 | 5.6613 | 9.4282 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.8317 | -109.1889 | -158.0371 | -12.2672 | -10.8375 | -4.6073 |
Report data
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