GENERAL INFO

Title: 000136533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -825.835949655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1042 0.0136 0.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9134 -63.4444 -61.0617 -0.0015 -0.0034 -0.0791

JOB |

Energies

Energy Value Units
SCF Done: -825.835944690 Eh
Zero-point correction 0.039585 Eh
Thermal correction to Energy 0.049604 Eh
Thermal correction to Enthalpy 0.050548 Eh
Thermal correction to Gibbs Free Energy 0.002665 Eh
Sum of electronic and zero-point Energies -825.796360 Eh
Sum of electronic and thermal Energies -825.786341 Eh
Sum of electronic and thermal Enthalpies -825.785397 Eh
Sum of electronic and thermal Free Energies -825.833280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1038 -0.0162 0.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9135 -63.4289 -61.0672 0.0000 -0.0006 0.1381

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