GENERAL INFO

Title: cnoac_an_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93256
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -360.134547894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7871 2.3155 0.2684 8.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1335 -47.2092 -42.2096 -3.2581 -0.8732 -0.1877

JOB |

Energies

Energy Value Units
SCF Done: -360.134547894 Eh
Zero-point correction 0.076101 Eh
Thermal correction to Energy 0.083266 Eh
Thermal correction to Enthalpy 0.084210 Eh
Thermal correction to Gibbs Free Energy 0.044564 Eh
Sum of electronic and zero-point Energies -360.058447 Eh
Sum of electronic and thermal Energies -360.051282 Eh
Sum of electronic and thermal Enthalpies -360.050338 Eh
Sum of electronic and thermal Free Energies -360.089984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7871 2.3155 0.2684 8.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1335 -47.2092 -42.2096 -3.2581 -0.8732 -0.1877

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