GENERAL INFO

Title: Toluene
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1108
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C7H8
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -271.247651424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -0.0012 0.0476 0.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8118 -37.4393 -45.0149 0.0022 -0.0692 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -271.247651424 Eh
Zero-point correction 0.128889 Eh
Thermal correction to Energy 0.135070 Eh
Thermal correction to Enthalpy 0.136014 Eh
Thermal correction to Gibbs Free Energy 0.098439 Eh
Sum of electronic and zero-point Energies -271.118763 Eh
Sum of electronic and thermal Energies -271.112582 Eh
Sum of electronic and thermal Enthalpies -271.111638 Eh
Sum of electronic and thermal Free Energies -271.149212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -0.0012 0.0476 0.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8118 -37.4393 -45.0149 0.0022 -0.0692 0.0000

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