GENERAL INFO

Title: Benzyl_Isomer_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479677
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 1.418963
C1 H7 1.083823
C1 C2 1.355574
C2 C3 1.440130
C2 H8 1.084021
C3 C13 1.360412
C3 C4 1.440990
C4 C5 1.354459
C4 H9 1.080456
C5 C6 1.418160
C5 H10 1.081841
C6 O11 1.311653
O11 H12 0.965630
C13 H14 1.086812
C13 C19 1.486785
C15 O17 1.330542
C15 O16 1.198986
C15 C19 1.536465
O17 H18 0.968424
C19 H20 1.094079
C19 H21 1.087122

Total SCF energy

Value Units
Total Energy -574.17215751836159 Eh
Nuclear Repulsion 664.44598558066525 Eh
Electronic Energy -1238.61814531058508 Eh
One Electron Energy -2083.77460190383090 Eh
Two Electron Energy 845.15645659324593 Eh
Potential Energy -1146.12089642788578 Eh
Kinetic Energy 571.94873890952431 Eh
Virial Ratio 2.00388744385218

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.117182654 -1.802486254 -0.685303600
y -3.258142333 1.803263897 -1.454878436
z 0.005954330 -0.191541889 -0.185587559
μ [Debye] 4.114852267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.17215752 Eh
Dispersion correction -0.04321789 Eh
Final Single Point Energy -574.22032072 Eh
Nuclear Repulsion 664.44598558 Eh
Zero point vibrational energy 0.16785254 Eh
Total enthalpy -574.04097062 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01324556 Eh
Rotational entropy 0.01465794 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04748542 Eh
Final Gibbs free energy -574.08845604 Eh

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