GENERAL INFO

Title: 000085265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 4 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: -1022.93120845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6724 -0.7319 -1.4504 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0011 -104.9358 -110.5242 1.4559 4.4415 -7.5949

JOB |

Energies

Energy Value Units
SCF Done: -1022.93117034 Eh
Zero-point correction 0.337424 Eh
Thermal correction to Energy 0.359780 Eh
Thermal correction to Enthalpy 0.360724 Eh
Thermal correction to Gibbs Free Energy 0.280762 Eh
Sum of electronic and zero-point Energies -1022.593746 Eh
Sum of electronic and thermal Energies -1022.571390 Eh
Sum of electronic and thermal Enthalpies -1022.570446 Eh
Sum of electronic and thermal Free Energies -1022.650409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 -0.9183 -1.3254 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5965 -107.1213 -108.4859 1.9211 3.9833 -8.1235

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