GENERAL INFO

Title: 000079173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -754.879775320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7042 -0.0314 -1.3051 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2252 -74.5441 -78.6344 0.0297 6.8016 -0.1176

JOB |

Energies

Energy Value Units
SCF Done: -754.879793571 Eh
Zero-point correction 0.245205 Eh
Thermal correction to Energy 0.261115 Eh
Thermal correction to Enthalpy 0.262059 Eh
Thermal correction to Gibbs Free Energy 0.200416 Eh
Sum of electronic and zero-point Energies -754.634589 Eh
Sum of electronic and thermal Energies -754.618679 Eh
Sum of electronic and thermal Enthalpies -754.617735 Eh
Sum of electronic and thermal Free Energies -754.679378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6777 0.0157 1.3392 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3664 -74.5425 -78.8770 0.0251 -6.8546 -0.0670

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