GENERAL INFO

Title: Anisyl-OO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485727
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H7O3
Calculation type: Single point Structure
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -496.300059636 Eh
Zero-point correction 0.131508 Eh
Thermal correction to Energy 0.140009 Eh
Thermal correction to Enthalpy 0.140953 Eh
Thermal correction to Gibbs Free Energy 0.096103 Eh
Sum of electronic and zero-point Energies -496.168552 Eh
Sum of electronic and thermal Energies -496.160050 Eh
Sum of electronic and thermal Enthalpies -496.159106 Eh
Sum of electronic and thermal Free Energies -496.203957 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3196 -0.6249 2.2203 3.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2034 -53.1996 -59.6880 5.3337 -6.0774 0.9660

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