GENERAL INFO

Title: 000067811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 4 F 6
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: -2590.62905629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0020 0.0000 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6089 -104.4274 -102.7137 0.6682 -0.0088 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2590.62907278 Eh
Zero-point correction 0.041848 Eh
Thermal correction to Energy 0.056584 Eh
Thermal correction to Enthalpy 0.057528 Eh
Thermal correction to Gibbs Free Energy -0.001997 Eh
Sum of electronic and zero-point Energies -2590.587225 Eh
Sum of electronic and thermal Energies -2590.572489 Eh
Sum of electronic and thermal Enthalpies -2590.571545 Eh
Sum of electronic and thermal Free Energies -2590.631070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0018 0.0000 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3050 -104.7290 -102.7151 -1.6811 -0.0025 -0.0023

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