GENERAL INFO

Title: cnoac_an_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93257
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: -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: -360.133081694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7534 2.2993 0.2668 8.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1887 -47.2128 -42.2125 -3.2364 -0.8734 -0.1872

JOB |

Energies

Energy Value Units
SCF Done: -360.133081694 Eh
Zero-point correction 0.076101 Eh
Thermal correction to Energy 0.083265 Eh
Thermal correction to Enthalpy 0.084210 Eh
Thermal correction to Gibbs Free Energy 0.044562 Eh
Sum of electronic and zero-point Energies -360.056981 Eh
Sum of electronic and thermal Energies -360.049816 Eh
Sum of electronic and thermal Enthalpies -360.048872 Eh
Sum of electronic and thermal Free Energies -360.088519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7534 2.2993 0.2668 8.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1887 -47.2128 -42.2125 -3.2364 -0.8734 -0.1872

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