GENERAL INFO

Title: /CHCl3/ActiveCatalyst/CHCl3 CHCl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451824
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: CHCl3
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1419.29793081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 0.0003 -0.0001 1.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4028 -44.5702 -44.5697 -0.8439 0.0068 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1419.29793081 Eh
Zero-point correction 0.019827 Eh
Thermal correction to Energy 0.024263 Eh
Thermal correction to Enthalpy 0.025207 Eh
Thermal correction to Gibbs Free Energy -0.009336 Eh
Sum of electronic and zero-point Energies -1419.278104 Eh
Sum of electronic and thermal Energies -1419.273668 Eh
Sum of electronic and thermal Enthalpies -1419.272724 Eh
Sum of electronic and thermal Free Energies -1419.307267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 0.0003 -0.0001 1.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4028 -44.5702 -44.5697 -0.8439 0.0068 -0.0001

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