GENERAL INFO

Title: 000164357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 O 3 Si 3
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: -1490.91025203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0144 -1.2883 0.5618 2.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9821 -122.8116 -122.4396 -9.6204 7.6928 3.3168

JOB |

Energies

Energy Value Units
SCF Done: -1490.91028568 Eh
Zero-point correction 0.364683 Eh
Thermal correction to Energy 0.392456 Eh
Thermal correction to Enthalpy 0.393400 Eh
Thermal correction to Gibbs Free Energy 0.301753 Eh
Sum of electronic and zero-point Energies -1490.545603 Eh
Sum of electronic and thermal Energies -1490.517830 Eh
Sum of electronic and thermal Enthalpies -1490.516886 Eh
Sum of electronic and thermal Free Energies -1490.608533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1979 -2.1015 0.4269 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3788 -133.6258 -121.8887 -8.5308 4.4233 6.1098

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