GENERAL INFO

Title: 000127285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 Cl 2 N 2 O 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: -2137.21889555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3856 0.9549 0.1679 1.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5688 -173.5757 -180.3926 -0.2315 1.8426 2.6713

JOB |

Energies

Energy Value Units
SCF Done: -2137.21880534 Eh
Zero-point correction 0.494273 Eh
Thermal correction to Energy 0.526239 Eh
Thermal correction to Enthalpy 0.527184 Eh
Thermal correction to Gibbs Free Energy 0.429699 Eh
Sum of electronic and zero-point Energies -2136.724532 Eh
Sum of electronic and thermal Energies -2136.692566 Eh
Sum of electronic and thermal Enthalpies -2136.691622 Eh
Sum of electronic and thermal Free Energies -2136.789107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3138 -0.9692 -0.2264 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9565 -174.0125 -179.9247 1.0058 -2.4153 2.9170

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