GENERAL INFO

Title: 000087480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1734.18669728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.4427 0.0019 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0130 -86.9743 -99.6557 0.0182 -18.0426 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1734.18672243 Eh
Zero-point correction 0.161469 Eh
Thermal correction to Energy 0.178048 Eh
Thermal correction to Enthalpy 0.178992 Eh
Thermal correction to Gibbs Free Energy 0.114850 Eh
Sum of electronic and zero-point Energies -1734.025254 Eh
Sum of electronic and thermal Energies -1734.008675 Eh
Sum of electronic and thermal Enthalpies -1734.007731 Eh
Sum of electronic and thermal Free Energies -1734.071873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.4425 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0067 -91.6657 -87.8695 19.4605 0.0004 -0.0001

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