GENERAL INFO

Title: 000077131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 Cl 2 O 2 Si 3
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: -2177.61964011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5566 -0.7526 0.3477 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1893 -116.1321 -112.2678 7.8662 -5.6393 2.8961

JOB |

Energies

Energy Value Units
SCF Done: -2177.61972964 Eh
Zero-point correction 0.235268 Eh
Thermal correction to Energy 0.258144 Eh
Thermal correction to Enthalpy 0.259089 Eh
Thermal correction to Gibbs Free Energy 0.179518 Eh
Sum of electronic and zero-point Energies -2177.384461 Eh
Sum of electronic and thermal Energies -2177.361585 Eh
Sum of electronic and thermal Enthalpies -2177.360641 Eh
Sum of electronic and thermal Free Energies -2177.440211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4501 1.1565 0.5594 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2823 -114.1684 -112.9588 6.2376 5.3925 -2.7809

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