GENERAL INFO

Title: flno2_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93232
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: 0 2

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: -1180.22478663 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -0.1812 12.6285 12.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7046 -185.8707 -151.1528 -5.3922 0.1777 -0.3017

JOB |

Energies

Energy Value Units
SCF Done: -1180.22478663 Eh
Zero-point correction 0.290100 Eh
Thermal correction to Energy 0.310559 Eh
Thermal correction to Enthalpy 0.311504 Eh
Thermal correction to Gibbs Free Energy 0.238306 Eh
Sum of electronic and zero-point Energies -1179.934686 Eh
Sum of electronic and thermal Energies -1179.914227 Eh
Sum of electronic and thermal Enthalpies -1179.913283 Eh
Sum of electronic and thermal Free Energies -1179.986481 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -0.1812 12.6285 12.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7046 -185.8708 -151.1528 -5.3922 0.1777 -0.3017

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