GENERAL INFO

Title: toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C7H8
Calculation type: Geometry optimization Minimum
Method(s): RM06
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
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -271.151287752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 0.0002 -0.0668 0.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1013 -38.4762 -45.4693 -0.2248 0.0131 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -271.151287752 Eh
Zero-point correction 0.126919 Eh
Thermal correction to Energy 0.133120 Eh
Thermal correction to Enthalpy 0.134064 Eh
Thermal correction to Gibbs Free Energy 0.096590 Eh
Sum of electronic and zero-point Energies -271.024368 Eh
Sum of electronic and thermal Energies -271.018167 Eh
Sum of electronic and thermal Enthalpies -271.017223 Eh
Sum of electronic and thermal Free Energies -271.054698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 0.0002 -0.0668 0.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1013 -38.4762 -45.4693 -0.2248 0.0131 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -271.444884899 Eh

Energy Value Units
HF -271.4448849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 0.0002 -0.0456 0.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3549 -38.5961 -46.0208 -0.2062 -0.0282 -0.0162

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