GENERAL INFO

Title: ch3c5h5n_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67026
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -288.127667452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0049 6.7100 6.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4313 -42.3013 -12.7120 0.0664 0.0006 0.1026

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Energies

Energy Value Units
SCF Done: -288.127667452 Eh
Zero-point correction 0.130478 Eh
Thermal correction to Energy 0.136554 Eh
Thermal correction to Enthalpy 0.137498 Eh
Thermal correction to Gibbs Free Energy 0.100318 Eh
Sum of electronic and zero-point Energies -287.997189 Eh
Sum of electronic and thermal Energies -287.991114 Eh
Sum of electronic and thermal Enthalpies -287.990169 Eh
Sum of electronic and thermal Free Energies -288.027350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0049 6.7100 6.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4313 -42.3013 -12.7120 0.0664 0.0006 0.1026

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