GENERAL INFO

Title: 000070459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -644.969276805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.2753 -0.4801 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6100 -74.8502 -75.9299 0.0000 0.0023 -0.2559

JOB |

Energies

Energy Value Units
SCF Done: -644.969278914 Eh
Zero-point correction 0.286043 Eh
Thermal correction to Energy 0.301808 Eh
Thermal correction to Enthalpy 0.302752 Eh
Thermal correction to Gibbs Free Energy 0.240969 Eh
Sum of electronic and zero-point Energies -644.683236 Eh
Sum of electronic and thermal Energies -644.667471 Eh
Sum of electronic and thermal Enthalpies -644.666526 Eh
Sum of electronic and thermal Free Energies -644.728310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.2777 -0.4787 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6100 -74.8317 -75.8954 -0.0034 0.0009 0.2340

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