GENERAL INFO

Title: 000137230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 1 F 4
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: -1087.89936391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2004 -0.0002 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2940 -64.4954 -65.4297 0.0024 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1087.89936391 Eh
Zero-point correction 0.055923 Eh
Thermal correction to Energy 0.065299 Eh
Thermal correction to Enthalpy 0.066243 Eh
Thermal correction to Gibbs Free Energy 0.020714 Eh
Sum of electronic and zero-point Energies -1087.843441 Eh
Sum of electronic and thermal Energies -1087.834065 Eh
Sum of electronic and thermal Enthalpies -1087.833121 Eh
Sum of electronic and thermal Free Energies -1087.878650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2004 0.0001 0.0002 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7979 -78.2940 -65.4297 -0.0005 -0.0001 0.0003

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