GENERAL INFO

Title: 000104123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 6 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: -3652.76645578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0061 0.1634 0.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3273 -160.0094 -161.1413 12.4908 -0.3306 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -3652.76643023 Eh
Zero-point correction 0.233803 Eh
Thermal correction to Energy 0.256225 Eh
Thermal correction to Enthalpy 0.257169 Eh
Thermal correction to Gibbs Free Energy 0.175351 Eh
Sum of electronic and zero-point Energies -3652.532628 Eh
Sum of electronic and thermal Energies -3652.510205 Eh
Sum of electronic and thermal Enthalpies -3652.509261 Eh
Sum of electronic and thermal Free Energies -3652.591080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.1635 -0.0029 0.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5746 -161.1356 -159.7627 0.0737 11.7227 0.0029

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