GENERAL INFO

Title: 000299348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl3F3
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: -1833.81399314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8668 0.4581 1.1198 1.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8782 -80.9970 -73.9659 -0.2906 0.5080 1.3037

JOB |

Energies

Energy Value Units
SCF Done: -1833.81406352 Eh
Zero-point correction 0.077544 Eh
Thermal correction to Energy 0.088642 Eh
Thermal correction to Enthalpy 0.089586 Eh
Thermal correction to Gibbs Free Energy 0.039825 Eh
Sum of electronic and zero-point Energies -1833.736520 Eh
Sum of electronic and thermal Energies -1833.725421 Eh
Sum of electronic and thermal Enthalpies -1833.724477 Eh
Sum of electronic and thermal Free Energies -1833.774239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8085 -0.4515 1.1654 1.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4190 -81.1950 -73.7423 0.1608 -1.0762 -0.6249

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