GENERAL INFO

Title: /Rsb1/Rsb1-opt Rsb1_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5909
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H9
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H11 1.098395
C1 H9 1.105531
C1 H10 1.105558
C1 C2 1.487160
C2 C3 1.416954
C2 H12 1.094451
C3 C4 1.422298
C3 C8 1.422789
C4 C5 1.387660
C4 H13 1.092295
C5 C6 1.399460
C5 H14 1.093273
C6 C7 1.401070
C6 H15 1.092499
C7 C8 1.385576
C7 H16 1.093251
C8 H17 1.093739

Solvation input

CPCM Dielectric -0.00285433367172Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -309.63812677331237 Eh
Nuclear Repulsion 330.61802403624154 Eh
Electronic Energy -640.25328325540409 Eh
One Electron Energy -1071.08400267127354 Eh
Two Electron Energy 430.83071941586951 Eh
Potential Energy -616.18449688503961 Eh
Kinetic Energy 306.54637011172730 Eh
Virial Ratio 2.01008577156030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -309.63812677 Eh
CPCM Dielectric -0.00285433 Eh
Nuclear Repulsion 330.61802404 Eh
Zero point vibrational energy 0.1432607 Eh
<S^2> 0.79 (expected value: 0.75)

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