GENERAL INFO
| Title: | /Calculations NBO7_1CineoleR_R |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485713 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Potluri, Abhay |
| Formula: | C10H17 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -391.021621519 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -391.0216215 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.0951 | -0.2229 | -0.6808 | 4.1573 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.6935 | -54.0400 | -52.7903 | 1.6091 | 0.2888 | 0.5006 |
Report data
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