GENERAL INFO

Title: 000276077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20F6O6P2
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: -2238.34685118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 -2.3353 2.0077 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0887 -171.9245 -179.7321 4.5581 4.7496 14.0341

JOB |

Energies

Energy Value Units
SCF Done: -2238.34681022 Eh
Zero-point correction 0.330462 Eh
Thermal correction to Energy 0.361290 Eh
Thermal correction to Enthalpy 0.362234 Eh
Thermal correction to Gibbs Free Energy 0.266136 Eh
Sum of electronic and zero-point Energies -2238.016349 Eh
Sum of electronic and thermal Energies -2237.985521 Eh
Sum of electronic and thermal Enthalpies -2237.984576 Eh
Sum of electronic and thermal Free Energies -2238.080674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 -2.8827 1.0612 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0839 -187.9387 -164.9429 3.7564 1.2752 4.4830

Report data Creative Commons License
This HTML file Creative Commons License