GENERAL INFO

Title: 000011627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7061
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: -513.515468765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0014 -0.0063 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9913 -63.5977 -60.1900 -20.0498 -7.5878 -0.4677

JOB |

Energies

Energy Value Units
SCF Done: -513.515461525 Eh
Zero-point correction 0.227137 Eh
Thermal correction to Energy 0.239769 Eh
Thermal correction to Enthalpy 0.240713 Eh
Thermal correction to Gibbs Free Energy 0.185760 Eh
Sum of electronic and zero-point Energies -513.288324 Eh
Sum of electronic and thermal Energies -513.275692 Eh
Sum of electronic and thermal Enthalpies -513.274748 Eh
Sum of electronic and thermal Free Energies -513.329702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.0012 0.0063 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1703 -63.4999 -60.1091 20.2184 6.9716 -0.2684

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