GENERAL INFO

Title: opt_freq_neutral_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427732
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C8H8O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.505171
C1 H11 1.088278
C1 H13 1.091003
C1 H12 1.089519
C2 C10 1.388213
C2 C3 1.392704
C3 H14 1.083127
C3 C4 1.386445
C4 C5 1.384579
C4 H15 1.081235
C5 C6 1.388798
C5 H16 1.080078
C6 C7 1.487286
C6 C10 1.391502
C7 O8 1.351550
C7 O9 1.203926
O8 H17 0.967339
C10 H18 1.080509

Total SCF energy

Value Units
Total Energy -460.43129502297188 Eh
Nuclear Repulsion 489.40708668122392 Eh
Electronic Energy -949.83837749822806 Eh
One Electron Energy -1594.13606872865921 Eh
Two Electron Energy 644.29769123043116 Eh
Potential Energy -919.37533215678548 Eh
Kinetic Energy 458.94403713381359 Eh
Virial Ratio 2.00324060837231

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.414622463 7.471128989 -0.943493473
y -5.111984406 4.836809202 -0.275175204
z -0.023068769 0.018323585 -0.004745183
μ [Debye] 2.498115288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.43129502 Eh
Dispersion correction -0.02259823 Eh
Final Single Point Energy -460.45519653 Eh
Nuclear Repulsion 489.40708668 Eh
Zero point vibrational energy 0.14360138 Eh
Total enthalpy -460.30161048 Eh
Final Gibbs free energy -460.34592959 Eh

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