GENERAL INFO

Title: 000137015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -893.828581936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 -0.2766 0.1164 0.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8395 -77.4923 -78.2768 0.8480 -1.8620 -0.2230

JOB |

Energies

Energy Value Units
SCF Done: -893.828547981 Eh
Zero-point correction 0.231477 Eh
Thermal correction to Energy 0.248980 Eh
Thermal correction to Enthalpy 0.249925 Eh
Thermal correction to Gibbs Free Energy 0.185755 Eh
Sum of electronic and zero-point Energies -893.597071 Eh
Sum of electronic and thermal Energies -893.579568 Eh
Sum of electronic and thermal Enthalpies -893.578623 Eh
Sum of electronic and thermal Free Energies -893.642793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0305 -0.2717 -0.1252 0.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9087 -77.6281 -78.1529 -0.8822 -1.8042 0.1909

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