GENERAL INFO

Title: 000009552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 16
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: -1900.49979781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 -0.1247 0.0381 0.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6707 -136.6558 -136.6083 0.2184 0.1359 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -1900.49980616 Eh
Zero-point correction 0.086843 Eh
Thermal correction to Energy 0.109139 Eh
Thermal correction to Enthalpy 0.110083 Eh
Thermal correction to Gibbs Free Energy 0.036791 Eh
Sum of electronic and zero-point Energies -1900.412963 Eh
Sum of electronic and thermal Energies -1900.390668 Eh
Sum of electronic and thermal Enthalpies -1900.389723 Eh
Sum of electronic and thermal Free Energies -1900.463016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 -0.1239 0.0405 0.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6738 -136.6547 -136.6055 0.2193 0.1326 -0.0274

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