GENERAL INFO

Title: cnoac_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93254
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H4NO2
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: -359.986113310 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6385 3.3815 0.2645 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8688 -40.8775 -38.2039 -4.3073 -0.2625 -0.2107

JOB |

Energies

Energy Value Units
SCF Done: -359.986113310 Eh
Zero-point correction 0.075988 Eh
Thermal correction to Energy 0.083346 Eh
Thermal correction to Enthalpy 0.084290 Eh
Thermal correction to Gibbs Free Energy 0.043494 Eh
Sum of electronic and zero-point Energies -359.910125 Eh
Sum of electronic and thermal Energies -359.902768 Eh
Sum of electronic and thermal Enthalpies -359.901824 Eh
Sum of electronic and thermal Free Energies -359.942619 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6385 3.3815 0.2645 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8688 -40.8775 -38.2039 -4.3073 -0.2625 -0.2107

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