GENERAL INFO

Title: 000078726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 2 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: -756.068791764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0014 -0.0010 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8900 -72.8255 -79.9010 -0.0169 -4.9038 -0.0388

JOB |

Energies

Energy Value Units
SCF Done: -756.068783933 Eh
Zero-point correction 0.268993 Eh
Thermal correction to Energy 0.286121 Eh
Thermal correction to Enthalpy 0.287065 Eh
Thermal correction to Gibbs Free Energy 0.222390 Eh
Sum of electronic and zero-point Energies -755.799791 Eh
Sum of electronic and thermal Energies -755.782663 Eh
Sum of electronic and thermal Enthalpies -755.781719 Eh
Sum of electronic and thermal Free Energies -755.846394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0015 -0.0010 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0502 -72.8257 -79.7408 -0.0021 4.9826 0.0005

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