GENERAL INFO

Title: /Rh/Mes mesitylene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Armengol i Relats, Helena
Formula: C9H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -350.235781599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 0.0273 -0.0321 0.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4708 -49.3023 -57.2899 0.0498 -0.0838 0.1095

JOB |

Energies

Energy Value Units
SCF Done: -350.235781599 Eh
Zero-point correction 0.183030 Eh
Thermal correction to Energy 0.192628 Eh
Thermal correction to Enthalpy 0.193572 Eh
Thermal correction to Gibbs Free Energy 0.148198 Eh
Sum of electronic and zero-point Energies -350.052752 Eh
Sum of electronic and thermal Energies -350.043154 Eh
Sum of electronic and thermal Enthalpies -350.042210 Eh
Sum of electronic and thermal Free Energies -350.087583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 0.0273 -0.0321 0.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4708 -49.3023 -57.2899 0.0498 -0.0838 0.1095

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