GENERAL INFO

Title: 000067827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 6 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: -1090.57699915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -0.5378 0.0336 0.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9501 -95.7602 -79.8351 -0.2614 12.6445 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -1090.57699837 Eh
Zero-point correction 0.078362 Eh
Thermal correction to Energy 0.093264 Eh
Thermal correction to Enthalpy 0.094208 Eh
Thermal correction to Gibbs Free Energy 0.034961 Eh
Sum of electronic and zero-point Energies -1090.498636 Eh
Sum of electronic and thermal Energies -1090.483734 Eh
Sum of electronic and thermal Enthalpies -1090.482790 Eh
Sum of electronic and thermal Free Energies -1090.542038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 0.5371 0.0472 0.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9952 -95.7488 -79.7771 0.3025 -12.6723 0.0104

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