GENERAL INFO

Title: 000171913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 4 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: -906.315829631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4651 0.0005 0.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3820 -81.0785 -89.7540 0.0136 8.0605 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -906.315803386 Eh
Zero-point correction 0.275696 Eh
Thermal correction to Energy 0.295532 Eh
Thermal correction to Enthalpy 0.296476 Eh
Thermal correction to Gibbs Free Energy 0.222835 Eh
Sum of electronic and zero-point Energies -906.040107 Eh
Sum of electronic and thermal Energies -906.020272 Eh
Sum of electronic and thermal Enthalpies -906.019328 Eh
Sum of electronic and thermal Free Energies -906.092968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4651 0.0003 0.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9295 -81.1879 -90.2065 0.0046 -7.6631 0.0009

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