GENERAL INFO

Title: 000260882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16OSi
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: -640.420697854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3285 1.6001 0.8794 1.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9361 -68.9950 -64.7686 -1.8753 -0.2525 -2.1533

JOB |

Energies

Energy Value Units
SCF Done: -640.420688919 Eh
Zero-point correction 0.215114 Eh
Thermal correction to Energy 0.227365 Eh
Thermal correction to Enthalpy 0.228310 Eh
Thermal correction to Gibbs Free Energy 0.177728 Eh
Sum of electronic and zero-point Energies -640.205575 Eh
Sum of electronic and thermal Energies -640.193324 Eh
Sum of electronic and thermal Enthalpies -640.192379 Eh
Sum of electronic and thermal Free Energies -640.242961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 -1.6313 -0.8230 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9977 -69.3427 -64.6358 2.0885 0.3223 -2.0433

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