GENERAL INFO

Title: 4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C15H14
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -580.064656216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1414 -0.0313 0.1089 0.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7232 -85.6153 -78.9206 -1.6730 -0.2847 1.7077

JOB |

Energies

Energy Value Units
SCF Done: -580.064656216 Eh
Zero-point correction 0.243635 Eh
Thermal correction to Energy 0.256195 Eh
Thermal correction to Enthalpy 0.257140 Eh
Thermal correction to Gibbs Free Energy 0.201793 Eh
Sum of electronic and zero-point Energies -579.821021 Eh
Sum of electronic and thermal Energies -579.808461 Eh
Sum of electronic and thermal Enthalpies -579.807517 Eh
Sum of electronic and thermal Free Energies -579.862863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1414 -0.0313 0.1090 0.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7232 -85.6153 -78.9206 -1.6729 -0.2847 1.7077

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