GENERAL INFO

Title: 000172830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 N 1 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: -1498.82848319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0980 -2.6851 0.7927 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7278 -84.4054 -82.0689 12.1523 1.7316 -1.6194

JOB |

Energies

Energy Value Units
SCF Done: -1498.82847588 Eh
Zero-point correction 0.154028 Eh
Thermal correction to Energy 0.167547 Eh
Thermal correction to Enthalpy 0.168492 Eh
Thermal correction to Gibbs Free Energy 0.110910 Eh
Sum of electronic and zero-point Energies -1498.674448 Eh
Sum of electronic and thermal Energies -1498.660928 Eh
Sum of electronic and thermal Enthalpies -1498.659984 Eh
Sum of electronic and thermal Free Energies -1498.717566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 2.4168 1.4072 2.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8590 -85.8426 -81.4214 14.8191 2.4358 0.8273

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