GENERAL INFO

Title: 000123134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 28 Si 4
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: -1516.60975980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 0.0127 0.5235 0.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7147 -115.7653 -119.3362 0.0042 -0.0378 0.0337

JOB |

Energies

Energy Value Units
SCF Done: -1516.60972076 Eh
Zero-point correction 0.340741 Eh
Thermal correction to Energy 0.366808 Eh
Thermal correction to Enthalpy 0.367752 Eh
Thermal correction to Gibbs Free Energy 0.283870 Eh
Sum of electronic and zero-point Energies -1516.268980 Eh
Sum of electronic and thermal Energies -1516.242913 Eh
Sum of electronic and thermal Enthalpies -1516.241968 Eh
Sum of electronic and thermal Free Energies -1516.325850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 -0.0105 0.5251 0.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7167 -115.7629 -119.2922 -0.0130 0.0010 -0.0059

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