GENERAL INFO

Title: 000084872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -944.125010389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2736 0.5148 0.1271 1.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6331 -93.0683 -89.6406 -0.6506 -3.1713 3.7819

JOB |

Energies

Energy Value Units
SCF Done: -944.124901772 Eh
Zero-point correction 0.263623 Eh
Thermal correction to Energy 0.283726 Eh
Thermal correction to Enthalpy 0.284670 Eh
Thermal correction to Gibbs Free Energy 0.212099 Eh
Sum of electronic and zero-point Energies -943.861279 Eh
Sum of electronic and thermal Energies -943.841176 Eh
Sum of electronic and thermal Enthalpies -943.840232 Eh
Sum of electronic and thermal Free Energies -943.912803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -1.1074 -0.5259 1.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1905 -95.3154 -95.6216 1.2961 -3.0716 -7.3276

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