GENERAL INFO

Title: 000084649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -1563.83133974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3749 -0.0069 -2.7216 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0924 -102.1601 -97.9789 -3.4296 -12.2019 2.9457

JOB |

Energies

Energy Value Units
SCF Done: -1563.83133372 Eh
Zero-point correction 0.272702 Eh
Thermal correction to Energy 0.290621 Eh
Thermal correction to Enthalpy 0.291565 Eh
Thermal correction to Gibbs Free Energy 0.223110 Eh
Sum of electronic and zero-point Energies -1563.558632 Eh
Sum of electronic and thermal Energies -1563.540713 Eh
Sum of electronic and thermal Enthalpies -1563.539769 Eh
Sum of electronic and thermal Free Energies -1563.608224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4222 -0.9919 2.4698 4.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5091 -103.4844 -95.7643 -0.2105 9.7286 0.4781

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