GENERAL INFO

Title: mln_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93350
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H3N2
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: -263.668125113 Eh

Spin

S^2

S**2 before annihilation = 0.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 4.4788 0.0004 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7923 -32.8007 -32.8528 -0.4554 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -263.668125113 Eh
Zero-point correction 0.059689 Eh
Thermal correction to Energy 0.066085 Eh
Thermal correction to Enthalpy 0.067029 Eh
Thermal correction to Gibbs Free Energy 0.028572 Eh
Sum of electronic and zero-point Energies -263.608436 Eh
Sum of electronic and thermal Energies -263.602040 Eh
Sum of electronic and thermal Enthalpies -263.601096 Eh
Sum of electronic and thermal Free Energies -263.639553 Eh

Spin

S^2

S**2 before annihilation = 0.7712

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 4.4788 0.0004 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7923 -32.8007 -32.8528 -0.4554 -0.0006 0.0009

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