GENERAL INFO

Title: Toluene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C7H8
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -271.558127933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 0.0638 -0.0303 0.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4122 -36.8958 -45.0732 -0.0347 -0.0037 -0.3013

JOB |

Energies

Energy Value Units
SCF Done: -271.558127933 Eh
Zero-point correction 0.124749 Eh
Thermal correction to Energy 0.131013 Eh
Thermal correction to Enthalpy 0.131958 Eh
Thermal correction to Gibbs Free Energy 0.094665 Eh
Sum of electronic and zero-point Energies -271.433379 Eh
Sum of electronic and thermal Energies -271.427115 Eh
Sum of electronic and thermal Enthalpies -271.426170 Eh
Sum of electronic and thermal Free Energies -271.463463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 0.0638 -0.0303 0.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4122 -36.8958 -45.0732 -0.0347 -0.0037 -0.3013

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