GENERAL INFO

Title: ch3nch_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67027
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4N
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -133.183353467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4642 0.0059 3.8858 5.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
2.1387 -15.8004 -12.6557 -0.0024 3.6118 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -133.183353467 Eh
Zero-point correction 0.056750 Eh
Thermal correction to Energy 0.060684 Eh
Thermal correction to Enthalpy 0.061628 Eh
Thermal correction to Gibbs Free Energy 0.032497 Eh
Sum of electronic and zero-point Energies -133.126603 Eh
Sum of electronic and thermal Energies -133.122670 Eh
Sum of electronic and thermal Enthalpies -133.121726 Eh
Sum of electronic and thermal Free Energies -133.150856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4642 0.0059 3.8858 5.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
2.1387 -15.8004 -12.6557 -0.0024 3.6118 0.0050

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