GENERAL INFO

Title: 000253053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14F2
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: -512.342326508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3651 -3.0129 -2.1691 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8445 -63.2660 -60.4098 -3.6529 4.1591 -2.8057

JOB |

Energies

Energy Value Units
SCF Done: -512.342323655 Eh
Zero-point correction 0.206868 Eh
Thermal correction to Energy 0.217221 Eh
Thermal correction to Enthalpy 0.218165 Eh
Thermal correction to Gibbs Free Energy 0.171039 Eh
Sum of electronic and zero-point Energies -512.135455 Eh
Sum of electronic and thermal Energies -512.125103 Eh
Sum of electronic and thermal Enthalpies -512.124159 Eh
Sum of electronic and thermal Free Energies -512.171284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 3.0304 -2.1439 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7232 -63.3353 -60.3490 -3.5620 -4.2825 2.6713

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