GENERAL INFO

Title: 000136206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 S 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: -1072.61260152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0028 -1.0828 1.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3551 -57.5215 -55.5641 0.0447 -0.0002 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1072.61260661 Eh
Zero-point correction 0.025967 Eh
Thermal correction to Energy 0.035100 Eh
Thermal correction to Enthalpy 0.036044 Eh
Thermal correction to Gibbs Free Energy -0.010003 Eh
Sum of electronic and zero-point Energies -1072.586640 Eh
Sum of electronic and thermal Energies -1072.577507 Eh
Sum of electronic and thermal Enthalpies -1072.576563 Eh
Sum of electronic and thermal Free Energies -1072.622609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0829 0.0000 1.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3570 -55.7925 -57.5198 0.0000 0.0234 0.0001

Report data Creative Commons License
This HTML file Creative Commons License