GENERAL INFO

Title: 000141889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 Si 2
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: -1429.41669235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 -1.3323 -2.7603 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3702 -99.1486 -108.2847 -6.3314 -8.3266 -4.3299

JOB |

Energies

Energy Value Units
SCF Done: -1429.41667352 Eh
Zero-point correction 0.236557 Eh
Thermal correction to Energy 0.253752 Eh
Thermal correction to Enthalpy 0.254696 Eh
Thermal correction to Gibbs Free Energy 0.190552 Eh
Sum of electronic and zero-point Energies -1429.180116 Eh
Sum of electronic and thermal Energies -1429.162922 Eh
Sum of electronic and thermal Enthalpies -1429.161978 Eh
Sum of electronic and thermal Free Energies -1429.226121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4177 1.9882 2.3133 3.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3770 -99.4425 -105.6399 8.1780 6.4162 -4.9143

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