GENERAL INFO

Title: 12F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C14H16N2O2
Calculation type: Geometry optimization Minimum
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: -802.567371923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3791 -1.7150 -0.2118 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2051 -103.5682 -111.3524 9.1105 0.6449 6.3222

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Energies

Energy Value Units
SCF Done: -802.567371923 Eh
Zero-point correction 0.277925 Eh
Thermal correction to Energy 0.303267 Eh
Thermal correction to Enthalpy 0.304449 Eh
Thermal correction to Gibbs Free Energy 0.217832 Eh
Sum of electronic and zero-point Energies -802.289447 Eh
Sum of electronic and thermal Energies -802.264105 Eh
Sum of electronic and thermal Enthalpies -802.262923 Eh
Sum of electronic and thermal Free Energies -802.349540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3791 -1.7150 -0.2118 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2051 -103.5682 -111.3524 9.1105 0.6449 6.3222

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