GENERAL INFO

Title: Phenonium_Isomer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479679
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 C2 1.356064
C1 H7 1.083968
C1 C6 1.417220
C2 C3 1.441795
C2 H8 1.082734
C3 C19 1.563534
C3 C17 1.571044
C3 C4 1.444589
C4 H9 1.084685
C4 C5 1.351883
C5 H10 1.081869
C5 C6 1.419904
C6 O11 1.309964
O11 H12 0.965960
C13 O15 1.330775
C13 O14 1.201390
C13 C17 1.505675
O15 H16 0.968390
C17 C19 1.454617
C17 H18 1.081240
C19 H20 1.081817
C19 H21 1.080683

Total SCF energy

Value Units
Total Energy -574.16486702668249 Eh
Nuclear Repulsion 676.37109557662393 Eh
Electronic Energy -1250.53596180406021 Eh
One Electron Energy -2106.95839900607234 Eh
Two Electron Energy 856.42243720201213 Eh
Potential Energy -1146.03367252286057 Eh
Kinetic Energy 571.86880549617808 Eh
Virial Ratio 2.00401501447262

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.240772590 -0.032750218 -1.273522808
y -2.222329972 1.969223927 -0.253106045
z -1.507715800 1.499671793 -0.008044007
μ [Debye] 3.300412604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.16486703 Eh
Dispersion correction -0.04345143 Eh
Final Single Point Energy -574.20991546 Eh
Nuclear Repulsion 676.37109558 Eh
Zero point vibrational energy 0.16835495 Eh
Total enthalpy -574.03054034 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01212056 Eh
Rotational entropy 0.01457229 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04627477 Eh
Final Gibbs free energy -574.07681511 Eh

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