GENERAL INFO

Title: 000009561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 2 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: -1335.18811949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 1.2040 0.1978 1.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1573 -60.2817 -57.6586 -0.9343 0.8999 -0.7435

JOB |

Energies

Energy Value Units
SCF Done: -1335.18815237 Eh
Zero-point correction 0.060188 Eh
Thermal correction to Energy 0.068715 Eh
Thermal correction to Enthalpy 0.069659 Eh
Thermal correction to Gibbs Free Energy 0.025123 Eh
Sum of electronic and zero-point Energies -1335.127964 Eh
Sum of electronic and thermal Energies -1335.119437 Eh
Sum of electronic and thermal Enthalpies -1335.118493 Eh
Sum of electronic and thermal Free Energies -1335.163029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 -1.1826 -0.0803 1.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5380 -60.1731 -57.5019 0.8810 -0.6981 -0.5383

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