GENERAL INFO

Title: cnoac_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93258
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: -1 1

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: -360.146663918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0793 2.4653 0.2818 8.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6444 -47.1782 -42.1846 -3.4611 -0.8677 -0.1915

JOB |

Energies

Energy Value Units
SCF Done: -360.146663918 Eh
Zero-point correction 0.076087 Eh
Thermal correction to Energy 0.083261 Eh
Thermal correction to Enthalpy 0.084205 Eh
Thermal correction to Gibbs Free Energy 0.044531 Eh
Sum of electronic and zero-point Energies -360.070577 Eh
Sum of electronic and thermal Energies -360.063403 Eh
Sum of electronic and thermal Enthalpies -360.062459 Eh
Sum of electronic and thermal Free Energies -360.102133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0793 2.4653 0.2818 8.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6444 -47.1782 -42.1846 -3.4611 -0.8677 -0.1915

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