GENERAL INFO

Title: 000009633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 5
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: -575.486249627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 0.0016 1.9842 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3747 -40.4770 -35.1334 0.0012 2.1713 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -575.486248829 Eh
Zero-point correction 0.034336 Eh
Thermal correction to Energy 0.040949 Eh
Thermal correction to Enthalpy 0.041893 Eh
Thermal correction to Gibbs Free Energy 0.002849 Eh
Sum of electronic and zero-point Energies -575.451913 Eh
Sum of electronic and thermal Energies -575.445300 Eh
Sum of electronic and thermal Enthalpies -575.444356 Eh
Sum of electronic and thermal Free Energies -575.483399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3634 0.0002 -1.9796 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3179 -40.4770 -35.1872 0.0003 2.2351 -0.0003

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