GENERAL INFO
| Title: | TSS_BtoF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215518 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Tantillo, Dean |
| Formula: | C15H27 |
| Calculation type: | Geometry optimization Minimum |
| 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: | -587.479624795 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6039 | -2.3900 | 0.4721 | 2.5099 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.3084 | -78.6620 | -87.3712 | -0.9202 | 0.1367 | -0.5522 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -587.498196453 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7308 | -2.5342 | 0.3302 | 2.6581 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.8525 | -78.7745 | -87.1740 | -0.8661 | 0.1528 | -0.5160 |
Report data
This HTML file
