GENERAL INFO

Title: 000006408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 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: -836.557626494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 2.3782 -0.1844 2.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1113 -38.3668 -40.5647 1.4511 -0.0893 -0.1730

JOB |

Energies

Energy Value Units
SCF Done: -836.557608501 Eh
Zero-point correction 0.041450 Eh
Thermal correction to Energy 0.047518 Eh
Thermal correction to Enthalpy 0.048462 Eh
Thermal correction to Gibbs Free Energy 0.010604 Eh
Sum of electronic and zero-point Energies -836.516158 Eh
Sum of electronic and thermal Energies -836.510090 Eh
Sum of electronic and thermal Enthalpies -836.509146 Eh
Sum of electronic and thermal Free Energies -836.547005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 2.3911 0.0025 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6341 -38.3148 -40.5781 0.5988 0.0020 0.0071

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