GENERAL INFO

Title: 000208872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 12
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: -1426.57673152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0927 -0.0001 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6105 -103.3465 -99.1335 0.0004 2.9024 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1426.57673133 Eh
Zero-point correction 0.087322 Eh
Thermal correction to Energy 0.105111 Eh
Thermal correction to Enthalpy 0.106055 Eh
Thermal correction to Gibbs Free Energy 0.041307 Eh
Sum of electronic and zero-point Energies -1426.489409 Eh
Sum of electronic and thermal Energies -1426.471620 Eh
Sum of electronic and thermal Enthalpies -1426.470676 Eh
Sum of electronic and thermal Free Energies -1426.535425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0927 -0.0001 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6335 -103.3022 -99.1105 0.0000 -2.8484 -0.0002

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