GENERAL INFO

Title: /Geom_Opt COD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79496
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C8H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -312.066772785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.2715 0.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0916 -49.8237 -49.7372 -1.8130 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -312.066772785 Eh
Zero-point correction 0.181141 Eh
Thermal correction to Energy 0.188552 Eh
Thermal correction to Enthalpy 0.189496 Eh
Thermal correction to Gibbs Free Energy 0.149649 Eh
Sum of electronic and zero-point Energies -311.885632 Eh
Sum of electronic and thermal Energies -311.878221 Eh
Sum of electronic and thermal Enthalpies -311.877277 Eh
Sum of electronic and thermal Free Energies -311.917124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.2715 0.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0916 -49.8237 -49.7372 -1.8130 -0.0006 0.0003

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