GENERAL INFO

Title: 000221051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8F16
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: -1900.50733862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0090 -136.7993 -136.6982 0.0000 -0.5623 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1900.50733914 Eh
Zero-point correction 0.086750 Eh
Thermal correction to Energy 0.109071 Eh
Thermal correction to Enthalpy 0.110016 Eh
Thermal correction to Gibbs Free Energy 0.036325 Eh
Sum of electronic and zero-point Energies -1900.420589 Eh
Sum of electronic and thermal Energies -1900.398268 Eh
Sum of electronic and thermal Enthalpies -1900.397324 Eh
Sum of electronic and thermal Free Energies -1900.471014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0046 -136.7993 -136.7026 0.0000 -0.5597 0.0000

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