GENERAL INFO

Title: 000122958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 3 F 3 O 1
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: -1869.67873043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 -0.1861 -2.0736 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2780 -77.7381 -77.2084 -3.0621 4.6967 -1.1252

JOB |

Energies

Energy Value Units
SCF Done: -1869.67870704 Eh
Zero-point correction 0.053204 Eh
Thermal correction to Energy 0.064166 Eh
Thermal correction to Enthalpy 0.065110 Eh
Thermal correction to Gibbs Free Energy 0.013853 Eh
Sum of electronic and zero-point Energies -1869.625503 Eh
Sum of electronic and thermal Energies -1869.614541 Eh
Sum of electronic and thermal Enthalpies -1869.613597 Eh
Sum of electronic and thermal Free Energies -1869.664854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -1.6325 -1.8537 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9566 -74.4844 -78.1277 -5.3505 -0.8764 2.0993

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