GENERAL INFO

Title: TS11-12F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C14H16N2O2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -802.564960176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6517 -0.5266 -0.6642 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1695 -102.2325 -111.8399 8.8106 0.0647 6.7065

JOB |

Energies

Energy Value Units
SCF Done: -802.564960176 Eh
Zero-point correction 0.274192 Eh
Thermal correction to Energy 0.298679 Eh
Thermal correction to Enthalpy 0.299861 Eh
Thermal correction to Gibbs Free Energy 0.215245 Eh
Sum of electronic and zero-point Energies -802.290768 Eh
Sum of electronic and thermal Energies -802.266281 Eh
Sum of electronic and thermal Enthalpies -802.265099 Eh
Sum of electronic and thermal Free Energies -802.349715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6517 -0.5266 -0.6642 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1695 -102.2325 -111.8399 8.8106 0.0647 6.7065

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