GENERAL INFO

Title: 000287026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F6O6
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: -1397.86573769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -2.4729 0.0139 2.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6399 -119.5377 -124.0524 0.0587 -7.9023 -0.0742

JOB |

Energies

Energy Value Units
SCF Done: -1397.86572020 Eh
Zero-point correction 0.199168 Eh
Thermal correction to Energy 0.221304 Eh
Thermal correction to Enthalpy 0.222248 Eh
Thermal correction to Gibbs Free Energy 0.143822 Eh
Sum of electronic and zero-point Energies -1397.666552 Eh
Sum of electronic and thermal Energies -1397.644417 Eh
Sum of electronic and thermal Enthalpies -1397.643473 Eh
Sum of electronic and thermal Free Energies -1397.721898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0017 -2.4727 2.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2296 -125.4665 -117.6803 5.9858 -0.0199 0.0153

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