GENERAL INFO

Title: 000009387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 18
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: -2100.00973032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 -0.0330 -0.0539 0.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6942 -147.0065 -147.0990 0.4032 0.1781 -0.1233

JOB |

Energies

Energy Value Units
SCF Done: -2100.00965739 Eh
Zero-point correction 0.090933 Eh
Thermal correction to Energy 0.116460 Eh
Thermal correction to Enthalpy 0.117404 Eh
Thermal correction to Gibbs Free Energy 0.034904 Eh
Sum of electronic and zero-point Energies -2099.918724 Eh
Sum of electronic and thermal Energies -2099.893198 Eh
Sum of electronic and thermal Enthalpies -2099.892254 Eh
Sum of electronic and thermal Free Energies -2099.974753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0522 0.0464 -0.0418 0.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7027 -147.0744 -147.0241 0.4511 -0.0672 0.1251

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