GENERAL INFO
| Title: | /Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_A2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216487 |
| 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: | -1264.66387771 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1264.6638777 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2384 | 4.8994 | 5.8021 | 9.8278 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.4602 | -109.8788 | -159.2937 | -12.9875 | -11.1013 | -4.6956 |
Report data
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