GENERAL INFO

Title: 000075256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 Cl 1 F 5 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: -1300.24629160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4373 -0.3616 -0.2014 1.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3237 -91.4938 -80.4015 1.6690 1.4038 -0.7017

JOB |

Energies

Energy Value Units
SCF Done: -1300.24626158 Eh
Zero-point correction 0.056794 Eh
Thermal correction to Energy 0.069188 Eh
Thermal correction to Enthalpy 0.070132 Eh
Thermal correction to Gibbs Free Energy 0.017016 Eh
Sum of electronic and zero-point Energies -1300.189468 Eh
Sum of electronic and thermal Energies -1300.177073 Eh
Sum of electronic and thermal Enthalpies -1300.176129 Eh
Sum of electronic and thermal Free Energies -1300.229245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3900 -0.4762 -0.2799 1.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1709 -91.8370 -80.6424 1.8670 2.1846 -1.0053

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