GENERAL INFO

Title: 000238417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3Cl4F2O
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: -2228.67755359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0181 0.0003 0.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8816 -88.8629 -80.6838 0.0045 -0.4444 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -2228.67756926 Eh
Zero-point correction 0.028156 Eh
Thermal correction to Energy 0.039153 Eh
Thermal correction to Enthalpy 0.040098 Eh
Thermal correction to Gibbs Free Energy -0.010860 Eh
Sum of electronic and zero-point Energies -2228.649413 Eh
Sum of electronic and thermal Energies -2228.638416 Eh
Sum of electronic and thermal Enthalpies -2228.637472 Eh
Sum of electronic and thermal Free Energies -2228.688429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 -0.0180 0.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8441 -80.7223 -88.8627 -0.4917 -0.0010 0.0012

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