GENERAL INFO

Title: /no_Dispersion Toluene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -271.220999051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5423 0.0025 -0.0537 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9252 -38.5931 -46.7214 1.4977 -0.0474 -0.1523

JOB |

Energies

Energy Value Units
SCF Done: -271.220999051 Eh
Zero-point correction 0.124345 Eh
Thermal correction to Energy 0.130781 Eh
Thermal correction to Enthalpy 0.131726 Eh
Thermal correction to Gibbs Free Energy 0.092808 Eh
Sum of electronic and zero-point Energies -271.096654 Eh
Sum of electronic and thermal Energies -271.090218 Eh
Sum of electronic and thermal Enthalpies -271.089273 Eh
Sum of electronic and thermal Free Energies -271.128191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5423 0.0025 -0.0537 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9252 -38.5931 -46.7214 1.4977 -0.0474 -0.1523

Report data Creative Commons License
This HTML file Creative Commons License