GENERAL INFO

Title: 000136862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -855.806432397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2825 0.0767 -0.0651 0.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2670 -74.7186 -73.3518 -0.9921 -0.4612 -0.5843

JOB |

Energies

Energy Value Units
SCF Done: -855.806423049 Eh
Zero-point correction 0.226038 Eh
Thermal correction to Energy 0.242819 Eh
Thermal correction to Enthalpy 0.243763 Eh
Thermal correction to Gibbs Free Energy 0.181440 Eh
Sum of electronic and zero-point Energies -855.580385 Eh
Sum of electronic and thermal Energies -855.563604 Eh
Sum of electronic and thermal Enthalpies -855.562660 Eh
Sum of electronic and thermal Free Energies -855.624983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2733 0.1038 0.0694 0.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4945 -74.5311 -73.3884 0.9725 -0.5602 0.5659

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