GENERAL INFO

Title: 10F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C14H16N2O2
Calculation type: Single point Structure
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -802.593075963 Eh
Zero-point correction 0.278897 Eh
Thermal correction to Energy 0.304496 Eh
Thermal correction to Enthalpy 0.305677 Eh
Thermal correction to Gibbs Free Energy 0.218649 Eh
Sum of electronic and zero-point Energies -802.314179 Eh
Sum of electronic and thermal Energies -802.288580 Eh
Sum of electronic and thermal Enthalpies -802.287399 Eh
Sum of electronic and thermal Free Energies -802.374427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4000 -2.8821 -2.5453 4.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9393 -114.0865 -105.3474 2.2228 9.8846 -1.9669

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