GENERAL INFO

Title: 000160310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 2 N 1 O 4 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: -2262.08968197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5805 2.3566 -0.7146 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4110 -180.2244 -170.1620 -11.9663 1.4802 4.8943

JOB |

Energies

Energy Value Units
SCF Done: -2262.08960022 Eh
Zero-point correction 0.350172 Eh
Thermal correction to Energy 0.378756 Eh
Thermal correction to Enthalpy 0.379700 Eh
Thermal correction to Gibbs Free Energy 0.284674 Eh
Sum of electronic and zero-point Energies -2261.739428 Eh
Sum of electronic and thermal Energies -2261.710844 Eh
Sum of electronic and thermal Enthalpies -2261.709900 Eh
Sum of electronic and thermal Free Energies -2261.804926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3429 -1.2588 2.3770 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4361 -168.4557 -180.9973 7.5005 -11.0498 3.4360

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