GENERAL INFO

Title: 000141800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 F 2 Si 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: -1129.16112846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8748 0.6438 2.9284 4.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5444 -91.4423 -95.0429 -1.0181 11.6106 0.7178

JOB |

Energies

Energy Value Units
SCF Done: -1129.16107984 Eh
Zero-point correction 0.203659 Eh
Thermal correction to Energy 0.220453 Eh
Thermal correction to Enthalpy 0.221397 Eh
Thermal correction to Gibbs Free Energy 0.155913 Eh
Sum of electronic and zero-point Energies -1128.957421 Eh
Sum of electronic and thermal Energies -1128.940627 Eh
Sum of electronic and thermal Enthalpies -1128.939682 Eh
Sum of electronic and thermal Free Energies -1129.005167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 -1.0757 2.8376 4.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4645 -91.2901 -95.5322 0.6245 -11.7682 -0.0945

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