GENERAL INFO

Title: 000073706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 6 O 2
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: -940.278004563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1033 2.3744 0.1989 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1404 -77.3536 -72.1961 0.1526 -1.0457 0.2863

JOB |

Energies

Energy Value Units
SCF Done: -940.277995509 Eh
Zero-point correction 0.070408 Eh
Thermal correction to Energy 0.082513 Eh
Thermal correction to Enthalpy 0.083458 Eh
Thermal correction to Gibbs Free Energy 0.029516 Eh
Sum of electronic and zero-point Energies -940.207588 Eh
Sum of electronic and thermal Energies -940.195482 Eh
Sum of electronic and thermal Enthalpies -940.194538 Eh
Sum of electronic and thermal Free Energies -940.248480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 -2.3602 -0.3288 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2006 -77.5125 -72.1080 -0.1961 0.6888 0.0349

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