GENERAL INFO

Title: cnoac_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93253
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H4NO2
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: -359.984202811 Eh

Spin

S^2

S**2 before annihilation = 0.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4533 3.1927 0.2514 5.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6648 -40.8997 -38.2286 -4.1326 -0.2572 -0.2034

JOB |

Energies

Energy Value Units
SCF Done: -359.984202811 Eh
Zero-point correction 0.075997 Eh
Thermal correction to Energy 0.083357 Eh
Thermal correction to Enthalpy 0.084301 Eh
Thermal correction to Gibbs Free Energy 0.043500 Eh
Sum of electronic and zero-point Energies -359.908205 Eh
Sum of electronic and thermal Energies -359.900846 Eh
Sum of electronic and thermal Enthalpies -359.899902 Eh
Sum of electronic and thermal Free Energies -359.940703 Eh

Spin

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4533 3.1927 0.2514 5.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6648 -40.8997 -38.2286 -4.1326 -0.2572 -0.2034

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