GENERAL INFO

Title: COD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C8H12
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -312.015145030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3413 -49.7146 -51.8522 -1.0601 2.4121 1.5200

JOB |

Energies

Energy Value Units
SCF Done: -312.015145030 Eh
Zero-point correction 0.180862 Eh
Thermal correction to Energy 0.188434 Eh
Thermal correction to Enthalpy 0.189378 Eh
Thermal correction to Gibbs Free Energy 0.149159 Eh
Sum of electronic and zero-point Energies -311.834283 Eh
Sum of electronic and thermal Energies -311.826711 Eh
Sum of electronic and thermal Enthalpies -311.825767 Eh
Sum of electronic and thermal Free Energies -311.865986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3413 -49.7145 -51.8522 -1.0601 2.4121 1.5200

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