GENERAL INFO

Title: cnoac_rad_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93252
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -359.984395548 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4723 3.2112 0.2526 5.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6859 -40.8974 -38.2261 -4.1494 -0.2576 -0.2041

JOB |

Energies

Energy Value Units
SCF Done: -359.984395548 Eh
Zero-point correction 0.075996 Eh
Thermal correction to Energy 0.083356 Eh
Thermal correction to Enthalpy 0.084300 Eh
Thermal correction to Gibbs Free Energy 0.043499 Eh
Sum of electronic and zero-point Energies -359.908399 Eh
Sum of electronic and thermal Energies -359.901040 Eh
Sum of electronic and thermal Enthalpies -359.900095 Eh
Sum of electronic and thermal Free Energies -359.940896 Eh

Spin

S^2

S**2 before annihilation = 0.7669

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4723 3.2112 0.2526 5.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6859 -40.8974 -38.2261 -4.1494 -0.2576 -0.2041

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