GENERAL INFO

Title: 000116876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 3 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: -831.223234567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7872 0.2319 -0.5741 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3734 -84.6503 -77.0872 1.4215 1.6001 0.4076

JOB |

Energies

Energy Value Units
SCF Done: -831.223139812 Eh
Zero-point correction 0.272619 Eh
Thermal correction to Energy 0.290503 Eh
Thermal correction to Enthalpy 0.291447 Eh
Thermal correction to Gibbs Free Energy 0.224194 Eh
Sum of electronic and zero-point Energies -830.950521 Eh
Sum of electronic and thermal Energies -830.932637 Eh
Sum of electronic and thermal Enthalpies -830.931693 Eh
Sum of electronic and thermal Free Energies -830.998945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7632 0.1172 -0.6757 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6281 -84.8038 -77.4043 -0.6999 -1.6356 0.7271

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