GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5540
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 8 H 6
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -308.146849348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 -0.3029 0.9159 0.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0899 -42.3300 -30.5046 5.0204 -0.9735 -3.9897

JOB |

Energies

Energy Value Units
SCF Done: -308.146849348 Eh
Zero-point correction 0.109414 Eh
Thermal correction to Energy 0.115826 Eh
Thermal correction to Enthalpy 0.116770 Eh
Thermal correction to Gibbs Free Energy 0.079019 Eh
Sum of electronic and zero-point Energies -308.037436 Eh
Sum of electronic and thermal Energies -308.031023 Eh
Sum of electronic and thermal Enthalpies -308.030079 Eh
Sum of electronic and thermal Free Energies -308.067830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 -0.3029 0.9159 0.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0899 -42.3300 -30.5046 5.0204 -0.9735 -3.9897

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