GENERAL INFO

Title: ch3nhc_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66915
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -249.555691452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0066 -2.9844 2.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0132 -41.0810 -40.1109 0.0552 0.0001 0.1404

JOB |

Energies

Energy Value Units
SCF Done: -249.555691452 Eh
Zero-point correction 0.109867 Eh
Thermal correction to Energy 0.115421 Eh
Thermal correction to Enthalpy 0.116365 Eh
Thermal correction to Gibbs Free Energy 0.080924 Eh
Sum of electronic and zero-point Energies -249.445825 Eh
Sum of electronic and thermal Energies -249.440270 Eh
Sum of electronic and thermal Enthalpies -249.439326 Eh
Sum of electronic and thermal Free Energies -249.474768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0066 -2.9844 2.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0132 -41.0810 -40.1109 0.0552 0.0001 0.1404

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