GENERAL INFO

Title: flno2_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93244
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H13N2O4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1180.02971508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -0.2270 16.6479 16.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2498 -151.7753 -96.1879 -5.0987 0.3251 -0.3598

JOB |

Energies

Energy Value Units
SCF Done: -1180.02971508 Eh
Zero-point correction 0.291171 Eh
Thermal correction to Energy 0.311750 Eh
Thermal correction to Enthalpy 0.312694 Eh
Thermal correction to Gibbs Free Energy 0.239093 Eh
Sum of electronic and zero-point Energies -1179.738544 Eh
Sum of electronic and thermal Energies -1179.717965 Eh
Sum of electronic and thermal Enthalpies -1179.717021 Eh
Sum of electronic and thermal Free Energies -1179.790623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -0.2270 16.6479 16.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2498 -151.7753 -96.1880 -5.0987 0.3251 -0.3598

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