GENERAL INFO

Title: 000087469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1596.38696212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.4977 0.0000 3.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0351 -92.4936 -95.2338 0.0011 2.7189 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1596.38697242 Eh
Zero-point correction 0.198065 Eh
Thermal correction to Energy 0.214323 Eh
Thermal correction to Enthalpy 0.215267 Eh
Thermal correction to Gibbs Free Energy 0.149761 Eh
Sum of electronic and zero-point Energies -1596.188908 Eh
Sum of electronic and thermal Energies -1596.172649 Eh
Sum of electronic and thermal Enthalpies -1596.171705 Eh
Sum of electronic and thermal Free Energies -1596.237211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.4974 -0.0001 3.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8291 -91.3023 -95.4395 0.0003 -1.7901 0.0002

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