GENERAL INFO

Title: 000079779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 6 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: -1095.82749310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1426 -0.2061 -2.3676 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7108 -94.6852 -100.0992 -5.7815 -3.5785 4.9355

JOB |

Energies

Energy Value Units
SCF Done: -1095.82746505 Eh
Zero-point correction 0.312725 Eh
Thermal correction to Energy 0.334614 Eh
Thermal correction to Enthalpy 0.335558 Eh
Thermal correction to Gibbs Free Energy 0.258604 Eh
Sum of electronic and zero-point Energies -1095.514740 Eh
Sum of electronic and thermal Energies -1095.492851 Eh
Sum of electronic and thermal Enthalpies -1095.491907 Eh
Sum of electronic and thermal Free Energies -1095.568861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 1.0171 -2.1009 2.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8055 -94.7459 -102.8067 -4.1207 0.9474 -1.2565

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