GENERAL INFO

Title: Ph-formate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485730
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H6O2
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -420.648157273 Eh
Zero-point correction 0.115818 Eh
Thermal correction to Energy 0.123075 Eh
Thermal correction to Enthalpy 0.124019 Eh
Thermal correction to Gibbs Free Energy 0.083060 Eh
Sum of electronic and zero-point Energies -420.532340 Eh
Sum of electronic and thermal Energies -420.525082 Eh
Sum of electronic and thermal Enthalpies -420.524138 Eh
Sum of electronic and thermal Free Energies -420.565097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2132 -0.6828 -1.7335 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9192 -44.6977 -58.1198 -2.3795 -7.1689 -3.4808

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