GENERAL INFO

Title: 000104146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1097.57477996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2917 -0.1322 -0.8579 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3480 -117.9662 -113.6753 2.7563 -1.6743 -0.5857

JOB |

Energies

Energy Value Units
SCF Done: -1097.57461894 Eh
Zero-point correction 0.310912 Eh
Thermal correction to Energy 0.332557 Eh
Thermal correction to Enthalpy 0.333501 Eh
Thermal correction to Gibbs Free Energy 0.257431 Eh
Sum of electronic and zero-point Energies -1097.263707 Eh
Sum of electronic and thermal Energies -1097.242062 Eh
Sum of electronic and thermal Enthalpies -1097.241118 Eh
Sum of electronic and thermal Free Energies -1097.317188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1292 0.3292 1.0193 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0841 -118.7097 -114.1956 -0.7918 -0.8992 0.7033

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