GENERAL INFO

Title: 000100953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 Cl 2 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: -1877.83852619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4700 -0.0025 2.6523 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0398 -155.1272 -148.8958 -3.6654 25.1464 -3.2203

JOB |

Energies

Energy Value Units
SCF Done: -1877.83854546 Eh
Zero-point correction 0.496151 Eh
Thermal correction to Energy 0.525051 Eh
Thermal correction to Enthalpy 0.525995 Eh
Thermal correction to Gibbs Free Energy 0.430556 Eh
Sum of electronic and zero-point Energies -1877.342394 Eh
Sum of electronic and thermal Energies -1877.313494 Eh
Sum of electronic and thermal Enthalpies -1877.312550 Eh
Sum of electronic and thermal Free Energies -1877.407989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4870 -0.7658 2.5159 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8267 -156.3264 -147.1240 2.6853 -21.5121 0.7446

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