GENERAL INFO

Title: 000009545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -592.017323419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 -3.0546 -0.7993 3.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1605 -76.7243 -73.1047 3.6538 10.2633 -0.6150

JOB |

Energies

Energy Value Units
SCF Done: -592.017321649 Eh
Zero-point correction 0.283080 Eh
Thermal correction to Energy 0.298608 Eh
Thermal correction to Enthalpy 0.299552 Eh
Thermal correction to Gibbs Free Energy 0.236917 Eh
Sum of electronic and zero-point Energies -591.734242 Eh
Sum of electronic and thermal Energies -591.718714 Eh
Sum of electronic and thermal Enthalpies -591.717770 Eh
Sum of electronic and thermal Free Energies -591.780405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7815 3.0543 0.8043 3.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2024 -76.6888 -73.0454 -3.6600 -10.2135 -0.5699

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