GENERAL INFO

Title: Phenoniu_Isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479681
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H9O3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.417088
C1 C2 1.354421
C1 H7 1.081918
C2 C3 1.442270
C2 H8 1.082252
C3 C19 1.565537
C3 C17 1.576857
C3 C4 1.441011
C4 C5 1.354288
C4 H9 1.084675
C5 C6 1.419432
C5 H10 1.083803
C6 O11 1.310129
O11 H12 0.965829
C13 O14 1.194265
C13 O15 1.344816
C13 C17 1.505843
O15 H16 0.967974
C17 C19 1.452011
C17 H18 1.081449
C19 H20 1.080981
C19 H21 1.081100

Total SCF energy

Value Units
Total Energy -574.16011780475662 Eh
Nuclear Repulsion 677.38644326878944 Eh
Electronic Energy -1251.54655896795043 Eh
One Electron Energy -2108.80602171723240 Eh
Two Electron Energy 857.25946274928197 Eh
Potential Energy -1146.03097458325055 Eh
Kinetic Energy 571.87085677849382 Eh
Virial Ratio 2.00400310839262

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.987808024 0.180002075 -1.807805949
y -2.655188681 1.992345278 -0.662843403
z -2.877166009 2.043414540 -0.833751469
μ [Debye] 5.333335029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.1601178 Eh
Dispersion correction -0.04336923 Eh
Final Single Point Energy -574.20490952 Eh
Nuclear Repulsion 677.38644327 Eh
Zero point vibrational energy 0.16820014 Eh
Total enthalpy -574.02562733 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01226689 Eh
Rotational entropy 0.01457269 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04642149 Eh
Final Gibbs free energy -574.07204883 Eh

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