GENERAL INFO

Title: 000006339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -177.621915895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6580 -0.9212 0.0000 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7747 -14.9134 -19.2364 -0.7754 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -177.621908815 Eh
Zero-point correction 0.042908 Eh
Thermal correction to Energy 0.046320 Eh
Thermal correction to Enthalpy 0.047264 Eh
Thermal correction to Gibbs Free Energy 0.018450 Eh
Sum of electronic and zero-point Energies -177.579001 Eh
Sum of electronic and thermal Energies -177.575589 Eh
Sum of electronic and thermal Enthalpies -177.574644 Eh
Sum of electronic and thermal Free Energies -177.603459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 1.0576 0.0000 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5254 -15.0383 -19.2364 -0.9524 0.0000 0.0000

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