GENERAL INFO

Title: Phenonium_Isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479680
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 1.416083
C1 C2 1.354860
C1 H7 1.081949
C2 C3 1.443545
C2 H8 1.082642
C3 C19 1.563711
C3 C17 1.571990
C3 C4 1.442467
C4 C5 1.353292
C4 H9 1.084705
C5 C6 1.421019
C5 H10 1.083835
C6 O11 1.310145
O11 H12 0.965763
C13 O15 1.331151
C13 O14 1.200893
C13 C17 1.506081
O15 H16 0.968398
C17 C19 1.454097
C17 H18 1.081241
C19 H20 1.081863
C19 H21 1.080662

Total SCF energy

Value Units
Total Energy -574.16445574006002 Eh
Nuclear Repulsion 676.38753902823635 Eh
Electronic Energy -1250.55199557668266 Eh
One Electron Energy -2107.00669322257136 Eh
Two Electron Energy 856.45469764588859 Eh
Potential Energy -1146.03345270797354 Eh
Kinetic Energy 571.86899696791352 Eh
Virial Ratio 2.00401395911357

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.718953944 0.145815412 -1.573138532
y -3.599298591 2.390644254 -1.208654337
z -0.915313438 1.295612279 0.380298841
μ [Debye] 5.134329631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.16445574 Eh
Dispersion correction -0.04344881 Eh
Final Single Point Energy -574.20949495 Eh
Nuclear Repulsion 676.38753903 Eh
Zero point vibrational energy 0.16833675 Eh
Total enthalpy -574.03013255 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01213108 Eh
Rotational entropy 0.01457244 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04628544 Eh
Final Gibbs free energy -574.07641799 Eh

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