GENERAL INFO

Title: 000260162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6HCl3F8O2
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: -2557.15102600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7466 0.7908 2.5721 3.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2977 -129.1137 -130.1274 6.6398 2.2856 2.9279

JOB |

Energies

Energy Value Units
SCF Done: -2557.15102337 Eh
Zero-point correction 0.074921 Eh
Thermal correction to Energy 0.094575 Eh
Thermal correction to Enthalpy 0.095519 Eh
Thermal correction to Gibbs Free Energy 0.026200 Eh
Sum of electronic and zero-point Energies -2557.076102 Eh
Sum of electronic and thermal Energies -2557.056448 Eh
Sum of electronic and thermal Enthalpies -2557.055504 Eh
Sum of electronic and thermal Free Energies -2557.124823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6623 -0.0077 -2.7442 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7604 -130.2646 -128.5496 -6.7459 -4.9380 3.4674

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