GENERAL INFO

Title: BnepBenzene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 9 H 11 B 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -524.948316906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3630 -1.7574 0.0000 3.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9897 -65.3913 -75.9206 3.1880 4.2358 -2.2134

JOB |

Energies

Energy Value Units
SCF Done: -524.948316906 Eh
Zero-point correction 0.191128 Eh
Thermal correction to Energy 0.200401 Eh
Thermal correction to Enthalpy 0.201345 Eh
Thermal correction to Gibbs Free Energy 0.155767 Eh
Sum of electronic and zero-point Energies -524.757189 Eh
Sum of electronic and thermal Energies -524.747916 Eh
Sum of electronic and thermal Enthalpies -524.746972 Eh
Sum of electronic and thermal Free Energies -524.792549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3630 -1.7574 0.0000 3.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9897 -65.3913 -75.9206 3.1880 4.2358 -2.2134

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