GENERAL INFO

Title: 000019086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 36 O 4 Si 5
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: -2225.81010748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 -0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2924 -163.3021 -163.2997 0.0000 0.0011 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2225.81007718 Eh
Zero-point correction 0.461443 Eh
Thermal correction to Energy 0.497892 Eh
Thermal correction to Enthalpy 0.498836 Eh
Thermal correction to Gibbs Free Energy 0.389012 Eh
Sum of electronic and zero-point Energies -2225.348634 Eh
Sum of electronic and thermal Energies -2225.312185 Eh
Sum of electronic and thermal Enthalpies -2225.311241 Eh
Sum of electronic and thermal Free Energies -2225.421065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0005 0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2947 -163.3036 -163.3045 0.0121 -0.0551 -0.0001

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