GENERAL INFO

Title: 000033206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 2 O 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: -1636.43743054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0615 0.2903 0.4342 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6957 -110.7681 -99.2892 -8.8404 -0.2729 -1.0724

JOB |

Energies

Energy Value Units
SCF Done: -1636.43743187 Eh
Zero-point correction 0.227089 Eh
Thermal correction to Energy 0.245172 Eh
Thermal correction to Enthalpy 0.246116 Eh
Thermal correction to Gibbs Free Energy 0.179468 Eh
Sum of electronic and zero-point Energies -1636.210343 Eh
Sum of electronic and thermal Energies -1636.192260 Eh
Sum of electronic and thermal Enthalpies -1636.191316 Eh
Sum of electronic and thermal Free Energies -1636.257963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 -0.2384 -0.6601 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4105 -110.3141 -98.9339 9.1939 2.4962 -1.2845

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