GENERAL INFO

Title: 000171642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14 O 3
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: -1888.37644202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 -0.2576 0.3016 0.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0065 -135.0127 -136.9579 -0.1692 2.4496 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -1888.37640738 Eh
Zero-point correction 0.085102 Eh
Thermal correction to Energy 0.108814 Eh
Thermal correction to Enthalpy 0.109758 Eh
Thermal correction to Gibbs Free Energy 0.028483 Eh
Sum of electronic and zero-point Energies -1888.291306 Eh
Sum of electronic and thermal Energies -1888.267593 Eh
Sum of electronic and thermal Enthalpies -1888.266649 Eh
Sum of electronic and thermal Free Energies -1888.347925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 -0.2746 -0.2891 0.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1474 -135.0039 -136.8460 0.2522 2.5741 0.5344

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