GENERAL INFO

Title: /B3LYP_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275798
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: CHCl3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1419.29221120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 0.0008 -0.0002 1.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3182 -45.2691 -45.2677 -1.5969 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1419.29221120 Eh
Zero-point correction 0.019879 Eh
Thermal correction to Energy 0.024374 Eh
Thermal correction to Enthalpy 0.025318 Eh
Thermal correction to Gibbs Free Energy -0.009362 Eh
Sum of electronic and zero-point Energies -1419.272332 Eh
Sum of electronic and thermal Energies -1419.267838 Eh
Sum of electronic and thermal Enthalpies -1419.266893 Eh
Sum of electronic and thermal Free Energies -1419.301573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 0.0008 -0.0002 1.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3182 -45.2691 -45.2677 -1.5969 0.0003 -0.0004

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