GENERAL INFO

Title: 000087550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 Cl 1 O 3 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: -1290.61473782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0769 -0.0103 -0.0554 3.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0795 -81.8955 -103.2986 0.0494 6.3406 0.0806

JOB |

Energies

Energy Value Units
SCF Done: -1290.61474859 Eh
Zero-point correction 0.264599 Eh
Thermal correction to Energy 0.282504 Eh
Thermal correction to Enthalpy 0.283448 Eh
Thermal correction to Gibbs Free Energy 0.213806 Eh
Sum of electronic and zero-point Energies -1290.350149 Eh
Sum of electronic and thermal Energies -1290.332244 Eh
Sum of electronic and thermal Enthalpies -1290.331300 Eh
Sum of electronic and thermal Free Energies -1290.400943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0580 -0.0088 -0.3425 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9875 -81.8924 -101.7234 0.0377 -6.1216 -0.0003

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