GENERAL INFO

Title: 000006345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 F 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -238.752357523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5139 0.0015 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9677 -14.8954 -15.0548 0.0000 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -238.752357523 Eh
Zero-point correction 0.031135 Eh
Thermal correction to Energy 0.034369 Eh
Thermal correction to Enthalpy 0.035313 Eh
Thermal correction to Gibbs Free Energy 0.006376 Eh
Sum of electronic and zero-point Energies -238.721223 Eh
Sum of electronic and thermal Energies -238.717989 Eh
Sum of electronic and thermal Enthalpies -238.717044 Eh
Sum of electronic and thermal Free Energies -238.745982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.5139 0.0000 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0548 -15.0191 -19.9677 0.0013 0.0000 0.0000

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