GENERAL INFO

Title: 000136467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 8 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: -1177.58159297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2378 -0.0024 -0.1790 1.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6586 -99.2470 -93.1481 0.0071 2.6389 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1177.58159289 Eh
Zero-point correction 0.068469 Eh
Thermal correction to Energy 0.082014 Eh
Thermal correction to Enthalpy 0.082958 Eh
Thermal correction to Gibbs Free Energy 0.027941 Eh
Sum of electronic and zero-point Energies -1177.513124 Eh
Sum of electronic and thermal Energies -1177.499579 Eh
Sum of electronic and thermal Enthalpies -1177.498635 Eh
Sum of electronic and thermal Free Energies -1177.553651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2376 0.0020 -0.1805 1.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5421 -99.2470 -93.1663 0.0049 -2.6836 -0.0010

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