GENERAL INFO

Title: 000078982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 8
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: -1870.19733303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.2130 -0.0002 0.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5200 -93.8750 -87.6435 -0.0021 -1.1948 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1870.19730701 Eh
Zero-point correction 0.044673 Eh
Thermal correction to Energy 0.058653 Eh
Thermal correction to Enthalpy 0.059597 Eh
Thermal correction to Gibbs Free Energy 0.003382 Eh
Sum of electronic and zero-point Energies -1870.152634 Eh
Sum of electronic and thermal Energies -1870.138654 Eh
Sum of electronic and thermal Enthalpies -1870.137710 Eh
Sum of electronic and thermal Free Energies -1870.193925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0004 -0.2125 0.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4624 -88.7008 -93.9225 -2.7530 0.0014 -0.0025

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