GENERAL INFO

Title: TS10-11F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192781
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: -802.558120418 Eh
Zero-point correction 0.276204 Eh
Thermal correction to Energy 0.300583 Eh
Thermal correction to Enthalpy 0.301765 Eh
Thermal correction to Gibbs Free Energy 0.217516 Eh
Sum of electronic and zero-point Energies -802.281917 Eh
Sum of electronic and thermal Energies -802.257537 Eh
Sum of electronic and thermal Enthalpies -802.256355 Eh
Sum of electronic and thermal Free Energies -802.340604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7841 -5.5133 2.7486 9.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5732 -120.5314 -111.4984 -6.4985 0.6070 7.5605

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