GENERAL INFO

Title: 000087434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1642.33315325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4075 -0.0233 2.7109 4.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9313 -115.3352 -110.8473 -3.6226 15.5100 -3.0694

JOB |

Energies

Energy Value Units
SCF Done: -1642.33314428 Eh
Zero-point correction 0.328587 Eh
Thermal correction to Energy 0.349253 Eh
Thermal correction to Enthalpy 0.350197 Eh
Thermal correction to Gibbs Free Energy 0.275133 Eh
Sum of electronic and zero-point Energies -1642.004558 Eh
Sum of electronic and thermal Energies -1641.983891 Eh
Sum of electronic and thermal Enthalpies -1641.982947 Eh
Sum of electronic and thermal Free Energies -1642.058011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4491 -0.9367 2.4871 4.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5656 -116.7042 -108.6028 0.9875 -12.5615 0.5496

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