GENERAL INFO

Title: PPol_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485724
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H13O2
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: -691.423492805 Eh
Zero-point correction 0.236535 Eh
Thermal correction to Energy 0.249706 Eh
Thermal correction to Enthalpy 0.250650 Eh
Thermal correction to Gibbs Free Energy 0.193791 Eh
Sum of electronic and zero-point Energies -691.186957 Eh
Sum of electronic and thermal Energies -691.173787 Eh
Sum of electronic and thermal Enthalpies -691.172843 Eh
Sum of electronic and thermal Free Energies -691.229702 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 -0.4525 -2.1962 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2042 -82.7338 -99.5600 -3.4695 -3.7330 -4.1085

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