GENERAL INFO

Title: 000067833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 4 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: -853.014435297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -2.1380 0.0186 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2372 -72.0879 -68.9207 -0.0269 -7.3354 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -853.014450424 Eh
Zero-point correction 0.067474 Eh
Thermal correction to Energy 0.078439 Eh
Thermal correction to Enthalpy 0.079383 Eh
Thermal correction to Gibbs Free Energy 0.029913 Eh
Sum of electronic and zero-point Energies -852.946976 Eh
Sum of electronic and thermal Energies -852.936012 Eh
Sum of electronic and thermal Enthalpies -852.935067 Eh
Sum of electronic and thermal Free Energies -852.984537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 2.1382 0.0109 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5151 -71.9759 -69.6427 -0.0706 6.3086 0.0074

Report data Creative Commons License
This HTML file Creative Commons License