GENERAL INFO

Title: 000260879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14OSi
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: -601.167702457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8754 -1.3326 1.0014 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8795 -59.3339 -58.3844 -4.0362 1.6420 1.4663

JOB |

Energies

Energy Value Units
SCF Done: -601.167673026 Eh
Zero-point correction 0.187734 Eh
Thermal correction to Energy 0.198543 Eh
Thermal correction to Enthalpy 0.199487 Eh
Thermal correction to Gibbs Free Energy 0.151852 Eh
Sum of electronic and zero-point Energies -600.979939 Eh
Sum of electronic and thermal Energies -600.969130 Eh
Sum of electronic and thermal Enthalpies -600.968186 Eh
Sum of electronic and thermal Free Energies -601.015821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8638 1.3552 -0.9806 1.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0078 -59.5893 -58.3065 4.2462 -1.7720 1.4244

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