GENERAL INFO

Title: 000272691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10F2
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: -433.788929105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8349 2.3487 -0.7013 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6857 -47.0723 -48.0624 3.8514 -0.9338 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -433.788928453 Eh
Zero-point correction 0.147039 Eh
Thermal correction to Energy 0.156641 Eh
Thermal correction to Enthalpy 0.157585 Eh
Thermal correction to Gibbs Free Energy 0.111488 Eh
Sum of electronic and zero-point Energies -433.641890 Eh
Sum of electronic and thermal Energies -433.632287 Eh
Sum of electronic and thermal Enthalpies -433.631343 Eh
Sum of electronic and thermal Free Energies -433.677440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8263 -2.3769 0.6384 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9738 -47.0307 -48.0598 -3.9976 0.8537 -0.0229

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