GENERAL INFO
| Title: | /Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216479 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C24H31N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1568.81244395 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1568.812444 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1885 | -8.6245 | 4.6794 | 9.8140 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.8384 | -138.1968 | -184.5359 | 3.3572 | 8.8801 | -2.6859 |
Report data
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