GENERAL INFO

Title: /common Substrate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -309.661837470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -0.1905 0.0412 0.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7209 -42.2726 -50.8014 0.2315 1.4854 -2.4254

JOB |

Energies

Energy Value Units
SCF Done: -309.661837470 Eh
Zero-point correction 0.133901 Eh
Thermal correction to Energy 0.140584 Eh
Thermal correction to Enthalpy 0.141528 Eh
Thermal correction to Gibbs Free Energy 0.102876 Eh
Sum of electronic and zero-point Energies -309.527936 Eh
Sum of electronic and thermal Energies -309.521253 Eh
Sum of electronic and thermal Enthalpies -309.520309 Eh
Sum of electronic and thermal Free Energies -309.558961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 -0.1905 0.0412 0.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7209 -42.2725 -50.8014 0.2315 1.4854 -2.4254

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