GENERAL INFO

Title: ch3c5h5n_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66923
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H8N
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: 1 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: -288.128799750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0013 6.8119 6.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4967 -42.2529 -12.1887 0.0670 0.0010 0.0899

JOB |

Energies

Energy Value Units
SCF Done: -288.128799750 Eh
Zero-point correction 0.130697 Eh
Thermal correction to Energy 0.136647 Eh
Thermal correction to Enthalpy 0.137591 Eh
Thermal correction to Gibbs Free Energy 0.100991 Eh
Sum of electronic and zero-point Energies -287.998103 Eh
Sum of electronic and thermal Energies -287.992152 Eh
Sum of electronic and thermal Enthalpies -287.991208 Eh
Sum of electronic and thermal Free Energies -288.027809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0013 6.8119 6.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4967 -42.2529 -12.1886 0.0670 0.0010 0.0899

Report data Creative Commons License
This HTML file Creative Commons License