GENERAL INFO

Title: HC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478857
Program: Gaussian 16 EM64L-G16RevC.01
Author: rio, Jordan
Formula: C2H3N
Calculation type: Geometry optimization Minimum
Method(s): RB3PW91 - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -132.720133446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1392 -0.0009 -0.0000 5.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4364 -17.5041 -17.5045 -0.0475 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -132.720133446 Eh
Zero-point correction 0.045272 Eh
Thermal correction to Energy 0.048867 Eh
Thermal correction to Enthalpy 0.049811 Eh
Thermal correction to Gibbs Free Energy 0.021265 Eh
Sum of electronic and zero-point Energies -132.674862 Eh
Sum of electronic and thermal Energies -132.671267 Eh
Sum of electronic and thermal Enthalpies -132.670323 Eh
Sum of electronic and thermal Free Energies -132.698868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1392 -0.0009 -0.0000 5.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4364 -17.5041 -17.5045 -0.0475 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License