GENERAL INFO

Title: 000141286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 Si 7
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: -2655.91507224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2079 0.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4906 -194.0251 -194.9147 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2655.91507224 Eh
Zero-point correction 0.476145 Eh
Thermal correction to Energy 0.508315 Eh
Thermal correction to Enthalpy 0.509259 Eh
Thermal correction to Gibbs Free Energy 0.419007 Eh
Sum of electronic and zero-point Energies -2655.438927 Eh
Sum of electronic and thermal Energies -2655.406757 Eh
Sum of electronic and thermal Enthalpies -2655.405813 Eh
Sum of electronic and thermal Free Energies -2655.496065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2079 0.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4906 -194.0252 -194.9156 0.0000 0.0000 0.0000

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