GENERAL INFO

Title: 000015669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 F 6 O 2
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: -940.296143942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 -3.0239 -0.2271 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1297 -75.8219 -72.2522 7.5301 -0.2643 0.4979

JOB |

Energies

Energy Value Units
SCF Done: -940.296108915 Eh
Zero-point correction 0.071692 Eh
Thermal correction to Energy 0.084149 Eh
Thermal correction to Enthalpy 0.085093 Eh
Thermal correction to Gibbs Free Energy 0.030396 Eh
Sum of electronic and zero-point Energies -940.224417 Eh
Sum of electronic and thermal Energies -940.211960 Eh
Sum of electronic and thermal Enthalpies -940.211016 Eh
Sum of electronic and thermal Free Energies -940.265713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9461 -2.9653 0.2017 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6143 -75.8899 -72.3417 7.4450 -1.2058 0.7543

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