GENERAL INFO

Title: 000066108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 Cl 1 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: -829.642993579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3403 0.0027 0.2713 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2036 -39.0509 -40.7920 0.0050 0.2529 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -829.642998504 Eh
Zero-point correction 0.083337 Eh
Thermal correction to Energy 0.090215 Eh
Thermal correction to Enthalpy 0.091159 Eh
Thermal correction to Gibbs Free Energy 0.052590 Eh
Sum of electronic and zero-point Energies -829.559661 Eh
Sum of electronic and thermal Energies -829.552784 Eh
Sum of electronic and thermal Enthalpies -829.551840 Eh
Sum of electronic and thermal Free Energies -829.590408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 0.0000 0.0834 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2879 -39.0508 -40.7877 -0.0001 -0.1849 0.0000

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