GENERAL INFO

Title: flcnoac_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93246
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H19NO2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1131.26071352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2708 4.8863 0.5914 5.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1412 -135.8572 -143.2751 15.7150 -2.2441 11.2214

JOB |

Energies

Energy Value Units
SCF Done: -1131.26071352 Eh
Zero-point correction 0.367074 Eh
Thermal correction to Energy 0.390378 Eh
Thermal correction to Enthalpy 0.391322 Eh
Thermal correction to Gibbs Free Energy 0.312021 Eh
Sum of electronic and zero-point Energies -1130.893640 Eh
Sum of electronic and thermal Energies -1130.870336 Eh
Sum of electronic and thermal Enthalpies -1130.869392 Eh
Sum of electronic and thermal Free Energies -1130.948693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2708 4.8862 0.5914 5.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1412 -135.8571 -143.2750 15.7150 -2.2441 11.2214

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