GENERAL INFO

Title: 000082555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 Cl 1 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: -1057.97544889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 -2.5169 -2.5061 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7444 -74.8560 -74.3790 0.5031 -0.1278 -6.1085

JOB |

Energies

Energy Value Units
SCF Done: -1057.97534577 Eh
Zero-point correction 0.201483 Eh
Thermal correction to Energy 0.215621 Eh
Thermal correction to Enthalpy 0.216565 Eh
Thermal correction to Gibbs Free Energy 0.160615 Eh
Sum of electronic and zero-point Energies -1057.773863 Eh
Sum of electronic and thermal Energies -1057.759725 Eh
Sum of electronic and thermal Enthalpies -1057.758780 Eh
Sum of electronic and thermal Free Energies -1057.814731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 2.9122 1.7287 3.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9369 -75.7317 -71.4850 -1.8693 -0.8474 -4.6264

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