GENERAL INFO

Title: 000087479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 2 Si 2
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: -968.168290466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3886 -0.3103 -1.1135 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4944 -74.0927 -79.6165 -0.0287 -3.0470 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -968.168222180 Eh
Zero-point correction 0.229876 Eh
Thermal correction to Energy 0.247271 Eh
Thermal correction to Enthalpy 0.248215 Eh
Thermal correction to Gibbs Free Energy 0.183787 Eh
Sum of electronic and zero-point Energies -967.938346 Eh
Sum of electronic and thermal Energies -967.920951 Eh
Sum of electronic and thermal Enthalpies -967.920007 Eh
Sum of electronic and thermal Free Energies -967.984435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4131 0.0910 1.1228 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7085 -74.1975 -79.6559 -0.7982 3.1776 0.9524

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