GENERAL INFO

Title: 000006517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3584
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: -906.391399333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0060 -0.0003 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6454 -75.6604 -97.3769 0.0016 -0.0060 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -906.391588402 Eh
Zero-point correction 0.277889 Eh
Thermal correction to Energy 0.296584 Eh
Thermal correction to Enthalpy 0.297528 Eh
Thermal correction to Gibbs Free Energy 0.227618 Eh
Sum of electronic and zero-point Energies -906.113699 Eh
Sum of electronic and thermal Energies -906.095005 Eh
Sum of electronic and thermal Enthalpies -906.094060 Eh
Sum of electronic and thermal Free Energies -906.163970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0061 0.0003 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6430 -75.6583 -97.3750 -0.0003 -0.0001 -0.0013

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