GENERAL INFO

Title: 000140918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -972.363644747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1363 -89.8457 -95.9150 -0.3926 -0.0022 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -972.363643303 Eh
Zero-point correction 0.284966 Eh
Thermal correction to Energy 0.303781 Eh
Thermal correction to Enthalpy 0.304726 Eh
Thermal correction to Gibbs Free Energy 0.238367 Eh
Sum of electronic and zero-point Energies -972.078678 Eh
Sum of electronic and thermal Energies -972.059862 Eh
Sum of electronic and thermal Enthalpies -972.058918 Eh
Sum of electronic and thermal Free Energies -972.125276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1320 -89.8497 -95.9151 0.3838 -0.0003 -0.0027

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