GENERAL INFO

Title: 000079318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 Cl 2 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: -1697.38999010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.1860 -4.5208 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9647 -83.2575 -90.2203 -0.1013 -0.0257 1.8811

JOB |

Energies

Energy Value Units
SCF Done: -1697.39001532 Eh
Zero-point correction 0.178193 Eh
Thermal correction to Energy 0.193297 Eh
Thermal correction to Enthalpy 0.194241 Eh
Thermal correction to Gibbs Free Energy 0.135598 Eh
Sum of electronic and zero-point Energies -1697.211822 Eh
Sum of electronic and thermal Energies -1697.196718 Eh
Sum of electronic and thermal Enthalpies -1697.195774 Eh
Sum of electronic and thermal Free Energies -1697.254418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 4.6741 0.0271 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9642 -88.5517 -82.7857 0.0012 -0.2475 -0.0442

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