GENERAL INFO

Title: 000030739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1199.25199406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 -4.4767 1.2998 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7261 -84.1671 -87.8081 11.5935 -4.6729 0.2889

JOB |

Energies

Energy Value Units
SCF Done: -1199.25188899 Eh
Zero-point correction 0.336759 Eh
Thermal correction to Energy 0.355523 Eh
Thermal correction to Enthalpy 0.356467 Eh
Thermal correction to Gibbs Free Energy 0.289917 Eh
Sum of electronic and zero-point Energies -1198.915130 Eh
Sum of electronic and thermal Energies -1198.896366 Eh
Sum of electronic and thermal Enthalpies -1198.895422 Eh
Sum of electronic and thermal Free Energies -1198.961972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 5.6446 1.1910 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5120 -78.4078 -87.9186 11.5921 3.9218 0.3456

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