GENERAL INFO

Title: 000079003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51758
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: -2590.61843400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4860 -0.4736 0.4646 0.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2812 -106.6485 -104.4217 0.6116 -2.7967 -0.7476

JOB |

Energies

Energy Value Units
SCF Done: -2590.61839680 Eh
Zero-point correction 0.041555 Eh
Thermal correction to Energy 0.056368 Eh
Thermal correction to Enthalpy 0.057312 Eh
Thermal correction to Gibbs Free Energy -0.001520 Eh
Sum of electronic and zero-point Energies -2590.576842 Eh
Sum of electronic and thermal Energies -2590.562029 Eh
Sum of electronic and thermal Enthalpies -2590.561084 Eh
Sum of electronic and thermal Free Energies -2590.619917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 -0.7105 0.0029 0.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6425 -105.3776 -106.5587 2.6353 -1.4563 -0.7277

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