GENERAL INFO

Title: 000104559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 Cl 2 O 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: -1869.93486668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6357 -1.7634 -2.6919 4.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4980 -142.0807 -132.1388 5.6627 -21.7210 3.4597

JOB |

Energies

Energy Value Units
SCF Done: -1869.93480992 Eh
Zero-point correction 0.369682 Eh
Thermal correction to Energy 0.394100 Eh
Thermal correction to Enthalpy 0.395044 Eh
Thermal correction to Gibbs Free Energy 0.309924 Eh
Sum of electronic and zero-point Energies -1869.565128 Eh
Sum of electronic and thermal Energies -1869.540710 Eh
Sum of electronic and thermal Enthalpies -1869.539766 Eh
Sum of electronic and thermal Free Energies -1869.624885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6658 0.8697 3.0628 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0181 -143.1480 -130.3917 -12.8653 14.6552 -0.3451

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