GENERAL INFO

Title: 000042113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 6 O 1
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: -789.038796867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2197 -1.8719 -0.4127 2.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0687 -56.9822 -54.9879 4.0426 -3.2610 0.2494

JOB |

Energies

Energy Value Units
SCF Done: -789.038802821 Eh
Zero-point correction 0.057990 Eh
Thermal correction to Energy 0.067830 Eh
Thermal correction to Enthalpy 0.068774 Eh
Thermal correction to Gibbs Free Energy 0.020740 Eh
Sum of electronic and zero-point Energies -788.980813 Eh
Sum of electronic and thermal Energies -788.970973 Eh
Sum of electronic and thermal Enthalpies -788.970029 Eh
Sum of electronic and thermal Free Energies -789.018062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1996 1.8489 0.5519 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2092 -56.8875 -54.9127 -4.3006 2.8931 0.0011

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