GENERAL INFO

Title: 000262861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O4Si
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: -943.191360439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0589 1.4759 -1.1085 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8617 -88.9048 -89.8554 -2.0705 7.6321 -1.2585

JOB |

Energies

Energy Value Units
SCF Done: -943.191279688 Eh
Zero-point correction 0.258365 Eh
Thermal correction to Energy 0.277663 Eh
Thermal correction to Enthalpy 0.278608 Eh
Thermal correction to Gibbs Free Energy 0.209385 Eh
Sum of electronic and zero-point Energies -942.932914 Eh
Sum of electronic and thermal Energies -942.913616 Eh
Sum of electronic and thermal Enthalpies -942.912672 Eh
Sum of electronic and thermal Free Energies -942.981895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 -1.8595 -1.2779 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6286 -89.8930 -92.6929 -3.1865 -6.8711 -0.4607

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