GENERAL INFO

Title: 000061106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 3 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: -910.484547388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4359 0.6948 0.0032 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5781 -47.4608 -44.3053 1.6040 0.0033 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -910.484534825 Eh
Zero-point correction 0.021720 Eh
Thermal correction to Energy 0.027606 Eh
Thermal correction to Enthalpy 0.028551 Eh
Thermal correction to Gibbs Free Energy -0.008920 Eh
Sum of electronic and zero-point Energies -910.462815 Eh
Sum of electronic and thermal Energies -910.456929 Eh
Sum of electronic and thermal Enthalpies -910.455984 Eh
Sum of electronic and thermal Free Energies -910.493455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -0.5372 -0.0032 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0805 -48.3976 -44.3054 -0.8771 -0.0002 -0.0025

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