GENERAL INFO

Title: 000087365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 30 O 5 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: -1931.86219852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 -2.5273 0.2135 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5316 -151.2191 -141.9614 -0.0359 1.1059 -0.2418

JOB |

Energies

Energy Value Units
SCF Done: -1931.86222940 Eh
Zero-point correction 0.392926 Eh
Thermal correction to Energy 0.425297 Eh
Thermal correction to Enthalpy 0.426241 Eh
Thermal correction to Gibbs Free Energy 0.325149 Eh
Sum of electronic and zero-point Energies -1931.469303 Eh
Sum of electronic and thermal Energies -1931.436932 Eh
Sum of electronic and thermal Enthalpies -1931.435988 Eh
Sum of electronic and thermal Free Energies -1931.537080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 2.5435 0.1566 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6898 -151.6435 -141.8821 0.9952 -1.4304 0.0836

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