GENERAL INFO

Title: 000141813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 Si 2
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: -1010.43131116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -0.9694 0.0318 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3418 -96.7280 -95.5900 0.1009 -0.0704 0.0554

JOB |

Energies

Energy Value Units
SCF Done: -1010.43132647 Eh
Zero-point correction 0.293277 Eh
Thermal correction to Energy 0.312997 Eh
Thermal correction to Enthalpy 0.313941 Eh
Thermal correction to Gibbs Free Energy 0.246965 Eh
Sum of electronic and zero-point Energies -1010.138050 Eh
Sum of electronic and thermal Energies -1010.118329 Eh
Sum of electronic and thermal Enthalpies -1010.117385 Eh
Sum of electronic and thermal Free Energies -1010.184361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 -0.9706 -0.0003 0.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3445 -97.1934 -95.5894 -0.0133 0.1061 0.0018

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