GENERAL INFO

Title: 000043606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 F 2
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: -513.527355669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8426 0.6428 1.4071 3.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2244 -64.4417 -60.0634 -1.3856 -5.3122 -0.5641

JOB |

Energies

Energy Value Units
SCF Done: -513.527356849 Eh
Zero-point correction 0.226420 Eh
Thermal correction to Energy 0.239177 Eh
Thermal correction to Enthalpy 0.240121 Eh
Thermal correction to Gibbs Free Energy 0.185318 Eh
Sum of electronic and zero-point Energies -513.300937 Eh
Sum of electronic and thermal Energies -513.288180 Eh
Sum of electronic and thermal Enthalpies -513.287236 Eh
Sum of electronic and thermal Free Energies -513.342039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 -0.6359 1.4235 3.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1956 -64.4418 -60.1120 -1.3784 5.4038 0.6172

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