GENERAL INFO

Title: 000276095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20F4O6P2
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: -2000.75316524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 -3.1896 2.9683 4.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4825 -156.8563 -158.1697 -0.7060 6.6359 -4.7176

JOB |

Energies

Energy Value Units
SCF Done: -2000.75299688 Eh
Zero-point correction 0.318876 Eh
Thermal correction to Energy 0.348724 Eh
Thermal correction to Enthalpy 0.349668 Eh
Thermal correction to Gibbs Free Energy 0.253663 Eh
Sum of electronic and zero-point Energies -2000.434121 Eh
Sum of electronic and thermal Energies -2000.404273 Eh
Sum of electronic and thermal Enthalpies -2000.403329 Eh
Sum of electronic and thermal Free Energies -2000.499334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1763 1.5903 4.0897 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7768 -161.5772 -158.2032 -3.1599 -6.1552 2.6385

Report data Creative Commons License
This HTML file Creative Commons License