GENERAL INFO

Title: 000087094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -868.047165364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 1.6543 -2.1165 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4855 -82.0775 -89.0774 5.8869 -0.7835 2.4132

JOB |

Energies

Energy Value Units
SCF Done: -868.047185605 Eh
Zero-point correction 0.253216 Eh
Thermal correction to Energy 0.271652 Eh
Thermal correction to Enthalpy 0.272596 Eh
Thermal correction to Gibbs Free Energy 0.203900 Eh
Sum of electronic and zero-point Energies -867.793970 Eh
Sum of electronic and thermal Energies -867.775534 Eh
Sum of electronic and thermal Enthalpies -867.774589 Eh
Sum of electronic and thermal Free Energies -867.843286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -2.0885 -1.8461 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1818 -83.9323 -88.0426 7.0852 0.3292 -3.3911

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