GENERAL INFO

Title: /M06-2X_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_M06-2X_6-31plGd_chloroformSMD_optimisation_frequencies
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275763
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: CHCl3
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1419.17560530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6235 0.0011 -0.0006 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1542 -45.1375 -45.1352 -1.6368 0.0012 -0.0016

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Energies

Energy Value Units
SCF Done: -1419.17560530 Eh
Zero-point correction 0.020367 Eh
Thermal correction to Energy 0.024779 Eh
Thermal correction to Enthalpy 0.025724 Eh
Thermal correction to Gibbs Free Energy -0.008790 Eh
Sum of electronic and zero-point Energies -1419.155239 Eh
Sum of electronic and thermal Energies -1419.150826 Eh
Sum of electronic and thermal Enthalpies -1419.149882 Eh
Sum of electronic and thermal Free Energies -1419.184396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6235 0.0011 -0.0006 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1542 -45.1375 -45.1352 -1.6368 0.0012 -0.0016

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