GENERAL INFO

Title: /reactants HCCPh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493172
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C8H6
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: -308.402796844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 0.0001 -0.0010 0.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9221 -41.0405 -49.4739 -1.2183 0.0043 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -308.402796844 Eh
Zero-point correction 0.109711 Eh
Thermal correction to Energy 0.116154 Eh
Thermal correction to Enthalpy 0.117098 Eh
Thermal correction to Gibbs Free Energy 0.079293 Eh
Sum of electronic and zero-point Energies -308.293086 Eh
Sum of electronic and thermal Energies -308.286643 Eh
Sum of electronic and thermal Enthalpies -308.285699 Eh
Sum of electronic and thermal Free Energies -308.323504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 0.0001 -0.0010 0.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9221 -41.0405 -49.4739 -1.2183 0.0043 -0.0069

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