GENERAL INFO

Title: 000138471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 O 2 Si 3
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: -1375.29835724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 0.6877 -0.5612 0.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2409 -108.2557 -110.5260 -1.6335 0.7599 -0.6365

JOB |

Energies

Energy Value Units
SCF Done: -1375.29826522 Eh
Zero-point correction 0.309131 Eh
Thermal correction to Energy 0.333401 Eh
Thermal correction to Enthalpy 0.334345 Eh
Thermal correction to Gibbs Free Energy 0.253193 Eh
Sum of electronic and zero-point Energies -1374.989134 Eh
Sum of electronic and thermal Energies -1374.964864 Eh
Sum of electronic and thermal Enthalpies -1374.963920 Eh
Sum of electronic and thermal Free Energies -1375.045072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0370 -0.8215 -0.3369 0.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6630 -107.8352 -110.4649 -1.9942 0.7731 -0.4092

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