GENERAL INFO

Title: ar3no2_cat_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93272
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15N2O4
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: -1181.22260308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 0.0178 11.6151 11.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9925 -171.9820 -99.3082 0.2543 0.4739 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1181.22260308 Eh
Zero-point correction 0.313271 Eh
Thermal correction to Energy 0.334911 Eh
Thermal correction to Enthalpy 0.335855 Eh
Thermal correction to Gibbs Free Energy 0.258145 Eh
Sum of electronic and zero-point Energies -1180.909332 Eh
Sum of electronic and thermal Energies -1180.887692 Eh
Sum of electronic and thermal Enthalpies -1180.886748 Eh
Sum of electronic and thermal Free Energies -1180.964458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0556 0.0178 11.6151 11.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9925 -171.9821 -99.3083 0.2543 0.4738 0.1890

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