GENERAL INFO

Title: /in_toluene Toluene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8568
Program: Gaussian 09 ES64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -271.225658512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 0.0024 -0.0551 0.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9304 -38.5927 -46.7208 1.4981 -0.0450 -0.1559

JOB |

Energies

Energy Value Units
SCF Done: -271.225658512 Eh
Zero-point correction 0.124385 Eh
Thermal correction to Energy 0.130797 Eh
Thermal correction to Enthalpy 0.131741 Eh
Thermal correction to Gibbs Free Energy 0.093256 Eh
Sum of electronic and zero-point Energies -271.101274 Eh
Sum of electronic and thermal Energies -271.094861 Eh
Sum of electronic and thermal Enthalpies -271.093917 Eh
Sum of electronic and thermal Free Energies -271.132403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 0.0024 -0.0551 0.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9304 -38.5927 -46.7208 1.4981 -0.0450 -0.1559

Report data Creative Commons License
This HTML file Creative Commons License