GENERAL INFO

Title: meim
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2407
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C4H7N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -266.019549923 Eh

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3681 -0.5924 0.0389 14.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1737 -20.0396 -35.4107 -2.1083 -0.3778 -0.0777

JOB |

Energies

Energy Value Units
SCF Done: -266.019549923 Eh
Zero-point correction 0.113571 Eh
Thermal correction to Energy 0.118979 Eh
Thermal correction to Enthalpy 0.119923 Eh
Thermal correction to Gibbs Free Energy 0.084736 Eh
Sum of electronic and zero-point Energies -265.905979 Eh
Sum of electronic and thermal Energies -265.900571 Eh
Sum of electronic and thermal Enthalpies -265.899627 Eh
Sum of electronic and thermal Free Energies -265.934813 Eh

IR spectrum

Selected frequency:

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3681 -0.5924 0.0389 14.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
24.1737 -20.0396 -35.4107 -2.1083 -0.3778 -0.0777

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