GENERAL INFO

Title: 000101957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 2 N 2 Si 1
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: -1630.31386576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 -1.5841 0.0019 1.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4846 -131.2343 -99.1507 0.0170 20.5402 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1630.31386736 Eh
Zero-point correction 0.187162 Eh
Thermal correction to Energy 0.204072 Eh
Thermal correction to Enthalpy 0.205016 Eh
Thermal correction to Gibbs Free Energy 0.138479 Eh
Sum of electronic and zero-point Energies -1630.126705 Eh
Sum of electronic and thermal Energies -1630.109796 Eh
Sum of electronic and thermal Enthalpies -1630.108851 Eh
Sum of electronic and thermal Free Energies -1630.175388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -1.5841 -0.0042 1.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7228 -133.2715 -98.9122 -0.0351 20.3677 -0.0174

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