GENERAL INFO

Title: 000036949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 F 6 O 2
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: -1099.71114145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5638 2.1397 -0.2839 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2714 -103.3091 -102.3796 3.1214 0.8228 2.7145

JOB |

Energies

Energy Value Units
SCF Done: -1099.71110496 Eh
Zero-point correction 0.227091 Eh
Thermal correction to Energy 0.246087 Eh
Thermal correction to Enthalpy 0.247031 Eh
Thermal correction to Gibbs Free Energy 0.179813 Eh
Sum of electronic and zero-point Energies -1099.484014 Eh
Sum of electronic and thermal Energies -1099.465018 Eh
Sum of electronic and thermal Enthalpies -1099.464074 Eh
Sum of electronic and thermal Free Energies -1099.531292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5404 -1.4989 1.6499 6.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0159 -100.8891 -105.3235 -2.7516 0.6041 1.6840

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