GENERAL INFO

Title: 000079099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 3 F 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1832.57794327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 1.3427 1.8621 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6284 -78.5237 -72.5854 -0.1340 -0.5703 2.1939

JOB |

Energies

Energy Value Units
SCF Done: -1832.57795868 Eh
Zero-point correction 0.055201 Eh
Thermal correction to Energy 0.065267 Eh
Thermal correction to Enthalpy 0.066211 Eh
Thermal correction to Gibbs Free Energy 0.018434 Eh
Sum of electronic and zero-point Energies -1832.522758 Eh
Sum of electronic and thermal Energies -1832.512692 Eh
Sum of electronic and thermal Enthalpies -1832.511748 Eh
Sum of electronic and thermal Free Energies -1832.559525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2303 -1.0016 -1.8647 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7556 -75.1983 -75.7119 -1.7814 -1.2335 3.8463

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