GENERAL INFO

Title: 000286937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18OSi
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: -793.899227601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5840 1.3306 -0.3289 2.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8483 -82.9774 -89.8052 -1.5466 1.4517 -0.2980

JOB |

Energies

Energy Value Units
SCF Done: -793.899174159 Eh
Zero-point correction 0.257171 Eh
Thermal correction to Energy 0.273646 Eh
Thermal correction to Enthalpy 0.274590 Eh
Thermal correction to Gibbs Free Energy 0.212593 Eh
Sum of electronic and zero-point Energies -793.642003 Eh
Sum of electronic and thermal Energies -793.625528 Eh
Sum of electronic and thermal Enthalpies -793.624584 Eh
Sum of electronic and thermal Free Energies -793.686581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 -1.4012 0.0718 2.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8134 -83.0560 -89.9617 1.2177 -0.0509 0.1902

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