GENERAL INFO

Title: 000267519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24Si
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: -684.242822226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0649 0.0000 0.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0539 -81.7131 -81.9491 0.0000 -0.5755 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -684.242828759 Eh
Zero-point correction 0.314124 Eh
Thermal correction to Energy 0.331865 Eh
Thermal correction to Enthalpy 0.332809 Eh
Thermal correction to Gibbs Free Energy 0.267350 Eh
Sum of electronic and zero-point Energies -683.928705 Eh
Sum of electronic and thermal Energies -683.910964 Eh
Sum of electronic and thermal Enthalpies -683.910020 Eh
Sum of electronic and thermal Free Energies -683.975478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0647 0.0000 0.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0711 -81.6996 -81.9320 0.0000 -0.5884 0.0000

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