GENERAL INFO

Title: 000057528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 2 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: -2054.88640591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 -2.2504 2.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0723 -137.5593 -132.9879 -0.9931 0.0002 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -2054.88640463 Eh
Zero-point correction 0.164560 Eh
Thermal correction to Energy 0.182559 Eh
Thermal correction to Enthalpy 0.183503 Eh
Thermal correction to Gibbs Free Energy 0.116438 Eh
Sum of electronic and zero-point Energies -2054.721844 Eh
Sum of electronic and thermal Energies -2054.703846 Eh
Sum of electronic and thermal Enthalpies -2054.702902 Eh
Sum of electronic and thermal Free Energies -2054.769967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2504 -0.0002 2.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0850 -131.9599 -137.5463 0.0000 0.6989 0.0003

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