GENERAL INFO

Title: 000025749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 6 O 1
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: -828.285722029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1759 -2.5430 -2.3964 4.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3105 -59.8682 -61.7087 -5.7851 -2.1672 2.3822

JOB |

Energies

Energy Value Units
SCF Done: -828.285725648 Eh
Zero-point correction 0.084713 Eh
Thermal correction to Energy 0.096236 Eh
Thermal correction to Enthalpy 0.097180 Eh
Thermal correction to Gibbs Free Energy 0.045587 Eh
Sum of electronic and zero-point Energies -828.201013 Eh
Sum of electronic and thermal Energies -828.189489 Eh
Sum of electronic and thermal Enthalpies -828.188545 Eh
Sum of electronic and thermal Free Energies -828.240138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0370 3.2574 -2.2931 4.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7584 -55.9734 -61.8287 -3.2189 0.4528 -3.1339

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