GENERAL INFO

Title: 000093894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 3 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: -869.242152367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7749 -0.6081 0.4423 1.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5786 -80.7400 -87.4068 -2.5322 -3.4223 1.2731

JOB |

Energies

Energy Value Units
SCF Done: -869.242092763 Eh
Zero-point correction 0.277773 Eh
Thermal correction to Energy 0.296582 Eh
Thermal correction to Enthalpy 0.297526 Eh
Thermal correction to Gibbs Free Energy 0.227124 Eh
Sum of electronic and zero-point Energies -868.964320 Eh
Sum of electronic and thermal Energies -868.945511 Eh
Sum of electronic and thermal Enthalpies -868.944567 Eh
Sum of electronic and thermal Free Energies -869.014969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7018 -0.6946 0.5815 1.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6223 -81.1672 -86.3480 -2.4261 -4.1295 1.7149

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