GENERAL INFO

Title: 000009579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 1 F 5
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: -1187.03993320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6949 -0.0011 -0.0011 0.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0894 -80.6000 -68.9404 -0.0068 0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1187.03993318 Eh
Zero-point correction 0.047784 Eh
Thermal correction to Energy 0.058179 Eh
Thermal correction to Enthalpy 0.059123 Eh
Thermal correction to Gibbs Free Energy 0.011274 Eh
Sum of electronic and zero-point Energies -1186.992149 Eh
Sum of electronic and thermal Energies -1186.981754 Eh
Sum of electronic and thermal Enthalpies -1186.980810 Eh
Sum of electronic and thermal Free Energies -1187.028659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 0.0000 0.0011 0.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4577 -80.6000 -68.9404 -0.0004 0.0009 -0.0002

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