GENERAL INFO

Title: ch3nhc_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67019
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -249.547611411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0055 -3.1456 3.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8202 -41.1452 -40.4375 0.0572 -0.0002 0.1637

JOB |

Energies

Energy Value Units
SCF Done: -249.547611411 Eh
Zero-point correction 0.109853 Eh
Thermal correction to Energy 0.115463 Eh
Thermal correction to Enthalpy 0.116408 Eh
Thermal correction to Gibbs Free Energy 0.080754 Eh
Sum of electronic and zero-point Energies -249.437758 Eh
Sum of electronic and thermal Energies -249.432148 Eh
Sum of electronic and thermal Enthalpies -249.431204 Eh
Sum of electronic and thermal Free Energies -249.466857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0055 -3.1456 3.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8202 -41.1452 -40.4375 0.0572 -0.0002 0.1637

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