GENERAL INFO

Title: Anisyl-OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485728
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H8O3
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: -496.942082886 Eh
Zero-point correction 0.143382 Eh
Thermal correction to Energy 0.152388 Eh
Thermal correction to Enthalpy 0.153333 Eh
Thermal correction to Gibbs Free Energy 0.108217 Eh
Sum of electronic and zero-point Energies -496.798701 Eh
Sum of electronic and thermal Energies -496.789694 Eh
Sum of electronic and thermal Enthalpies -496.788750 Eh
Sum of electronic and thermal Free Energies -496.833866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1929 2.4217 2.3857 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1429 -49.3030 -61.5619 -4.5199 -6.6547 0.7774

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