GENERAL INFO

Title: flno2_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93231
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: 0 2

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: -1180.22178026 Eh

Spin

S^2

S**2 before annihilation = 0.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.1711 12.0056 12.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7649 -184.1089 -150.5404 -5.2361 0.1637 -0.2937

JOB |

Energies

Energy Value Units
SCF Done: -1180.22178026 Eh
Zero-point correction 0.290171 Eh
Thermal correction to Energy 0.310621 Eh
Thermal correction to Enthalpy 0.311565 Eh
Thermal correction to Gibbs Free Energy 0.238424 Eh
Sum of electronic and zero-point Energies -1179.931609 Eh
Sum of electronic and thermal Energies -1179.911160 Eh
Sum of electronic and thermal Enthalpies -1179.910215 Eh
Sum of electronic and thermal Free Energies -1179.983356 Eh

Spin

S^2

S**2 before annihilation = 0.7705

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.1711 12.0056 12.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7649 -184.1091 -150.5406 -5.2361 0.1637 -0.2937

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