GENERAL INFO

Title: 000087510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1681.58235253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 -4.5878 -0.0039 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0979 -139.4448 -122.1933 -0.0731 -4.2406 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1681.58237133 Eh
Zero-point correction 0.356800 Eh
Thermal correction to Energy 0.378889 Eh
Thermal correction to Enthalpy 0.379833 Eh
Thermal correction to Gibbs Free Energy 0.301102 Eh
Sum of electronic and zero-point Energies -1681.225571 Eh
Sum of electronic and thermal Energies -1681.203482 Eh
Sum of electronic and thermal Enthalpies -1681.202538 Eh
Sum of electronic and thermal Free Energies -1681.281269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 4.5879 -0.0006 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2284 -135.0625 -122.0627 -0.0200 4.3918 -0.0041

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