GENERAL INFO
| Title: | /isopropylbenzene/isopropylbenzene-opt isopropylbenzene_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5923 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C9H12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.102047 |
| H2 | C3 | 1.100659 |
| C3 | H4 | 1.101535 |
| C3 | C7 | 1.528556 |
| H5 | C6 | 1.094145 |
| C6 | C11 | 1.399023 |
| C6 | C10 | 1.395379 |
| C7 | H8 | 1.103565 |
| C7 | C12 | 1.528618 |
| C7 | C11 | 1.514503 |
| H9 | C10 | 1.093236 |
| C10 | C13 | 1.393590 |
| C11 | C14 | 1.402018 |
| C12 | H20 | 1.102065 |
| C12 | H19 | 1.100625 |
| C12 | H21 | 1.101529 |
| C13 | H16 | 1.092915 |
| C13 | C15 | 1.395665 |
| C14 | H17 | 1.093857 |
| C14 | C15 | 1.393177 |
| C15 | H18 | 1.093240 |
Solvation input
| CPCM Dielectric | -0.00266613206635Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -349.51839191249661 | Eh |
| Nuclear Repulsion | 425.30889340325052 | Eh |
| Electronic Energy | -774.82462779643504 | Eh |
| One Electron Energy | -1312.90065699267893 | Eh |
| Two Electron Energy | 538.07602919624389 | Eh |
| Potential Energy | -695.38910936948855 | Eh |
| Kinetic Energy | 345.87071745699200 | Eh |
| Virial Ratio | 2.01054635235479 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -349.51839191 | Eh |
| CPCM Dielectric | -0.00266613 | Eh |
| Nuclear Repulsion | 425.3088934 | Eh |
| Zero point vibrational energy | 0.18538276 | Eh |
Report data
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