GENERAL INFO

Title: 000087589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -905.131190262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 1.2183 0.1520 1.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5136 -81.9152 -90.1626 1.7743 -3.0122 -8.4605

JOB |

Energies

Energy Value Units
SCF Done: -905.131175780 Eh
Zero-point correction 0.257740 Eh
Thermal correction to Energy 0.273931 Eh
Thermal correction to Enthalpy 0.274875 Eh
Thermal correction to Gibbs Free Energy 0.214422 Eh
Sum of electronic and zero-point Energies -904.873436 Eh
Sum of electronic and thermal Energies -904.857245 Eh
Sum of electronic and thermal Enthalpies -904.856301 Eh
Sum of electronic and thermal Free Energies -904.916753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 1.2227 0.1299 1.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5990 -82.1506 -89.8273 2.0058 -2.9007 -8.6715

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