GENERAL INFO

Title: 000139179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 F 10 Si 1
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: -1823.22433392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 -3.7174 -0.0253 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6348 -142.0822 -155.2949 -0.1123 6.7067 0.1003

JOB |

Energies

Energy Value Units
SCF Done: -1823.22434343 Eh
Zero-point correction 0.169597 Eh
Thermal correction to Energy 0.194533 Eh
Thermal correction to Enthalpy 0.195477 Eh
Thermal correction to Gibbs Free Energy 0.113996 Eh
Sum of electronic and zero-point Energies -1823.054746 Eh
Sum of electronic and thermal Energies -1823.029810 Eh
Sum of electronic and thermal Enthalpies -1823.028866 Eh
Sum of electronic and thermal Free Energies -1823.110348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.7177 -0.0100 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8535 -142.7182 -155.0779 -0.0281 -6.5504 -0.0398

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