GENERAL INFO

Title: PPol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485718
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H14O2
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: -692.096647372 Eh
Zero-point correction 0.249881 Eh
Thermal correction to Energy 0.263501 Eh
Thermal correction to Enthalpy 0.264446 Eh
Thermal correction to Gibbs Free Energy 0.206742 Eh
Sum of electronic and zero-point Energies -691.846767 Eh
Sum of electronic and thermal Energies -691.833146 Eh
Sum of electronic and thermal Enthalpies -691.832202 Eh
Sum of electronic and thermal Free Energies -691.889905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 -0.4395 -1.3969 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8408 -84.3063 -99.4356 -3.1546 -5.8240 -2.1134

Report data Creative Commons License
This HTML file Creative Commons License