GENERAL INFO

Title: 000110969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 8 O 4
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: -1326.93260439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5405 0.0921 0.2968 0.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7234 -103.8846 -104.8938 1.8488 1.8246 -0.0610

JOB |

Energies

Energy Value Units
SCF Done: -1326.93260597 Eh
Zero-point correction 0.067431 Eh
Thermal correction to Energy 0.084161 Eh
Thermal correction to Enthalpy 0.085106 Eh
Thermal correction to Gibbs Free Energy 0.020612 Eh
Sum of electronic and zero-point Energies -1326.865175 Eh
Sum of electronic and thermal Energies -1326.848444 Eh
Sum of electronic and thermal Enthalpies -1326.847500 Eh
Sum of electronic and thermal Free Energies -1326.911994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 0.0138 -0.3080 0.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8024 -103.8377 -104.8863 -1.4358 2.2019 -0.2152

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