GENERAL INFO

Title: 000108564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 O 6 Si 4
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: -2004.51675093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6459 -1.0457 -0.1772 1.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2281 -143.1429 -149.5389 6.4492 11.6918 -0.9081

JOB |

Energies

Energy Value Units
SCF Done: -2004.51669754 Eh
Zero-point correction 0.354918 Eh
Thermal correction to Energy 0.383494 Eh
Thermal correction to Enthalpy 0.384438 Eh
Thermal correction to Gibbs Free Energy 0.290050 Eh
Sum of electronic and zero-point Energies -2004.161780 Eh
Sum of electronic and thermal Energies -2004.133204 Eh
Sum of electronic and thermal Enthalpies -2004.132260 Eh
Sum of electronic and thermal Free Energies -2004.226648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6471 -1.0111 0.3131 1.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6692 -142.9532 -149.8333 -5.3846 12.5921 0.0465

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