GENERAL INFO

Title: flno2_cat_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93243
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H13N2O4
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: 1 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: -1180.01716270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 -0.2153 15.8815 15.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3539 -148.7294 -93.8999 -5.0196 0.4238 -0.3151

JOB |

Energies

Energy Value Units
SCF Done: -1180.01716270 Eh
Zero-point correction 0.291370 Eh
Thermal correction to Energy 0.311859 Eh
Thermal correction to Enthalpy 0.312803 Eh
Thermal correction to Gibbs Free Energy 0.239707 Eh
Sum of electronic and zero-point Energies -1179.725793 Eh
Sum of electronic and thermal Energies -1179.705304 Eh
Sum of electronic and thermal Enthalpies -1179.704360 Eh
Sum of electronic and thermal Free Energies -1179.777456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 -0.2153 15.8815 15.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3539 -148.7296 -93.8998 -5.0196 0.4238 -0.3151

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