GENERAL INFO

Title: 000075692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47876
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: -869.258381593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 0.4031 1.2792 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1735 -80.3907 -94.2785 3.1168 0.9641 -0.1351

JOB |

Energies

Energy Value Units
SCF Done: -869.258277767 Eh
Zero-point correction 0.277758 Eh
Thermal correction to Energy 0.296256 Eh
Thermal correction to Enthalpy 0.297200 Eh
Thermal correction to Gibbs Free Energy 0.226091 Eh
Sum of electronic and zero-point Energies -868.980520 Eh
Sum of electronic and thermal Energies -868.962022 Eh
Sum of electronic and thermal Enthalpies -868.961078 Eh
Sum of electronic and thermal Free Energies -869.032187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4792 0.5496 -1.2322 1.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4945 -81.3010 -94.1876 -2.9884 1.1992 1.1286

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