GENERAL INFO

Title: 000040836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 O 1 Si 2
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: -1887.57772457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6405 -3.2315 0.7221 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9012 -169.3395 -146.7058 0.7910 -0.1286 -1.7843

JOB |

Energies

Energy Value Units
SCF Done: -1887.57771193 Eh
Zero-point correction 0.349006 Eh
Thermal correction to Energy 0.372765 Eh
Thermal correction to Enthalpy 0.373709 Eh
Thermal correction to Gibbs Free Energy 0.291643 Eh
Sum of electronic and zero-point Energies -1887.228706 Eh
Sum of electronic and thermal Energies -1887.204947 Eh
Sum of electronic and thermal Enthalpies -1887.204003 Eh
Sum of electronic and thermal Free Energies -1887.286069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4417 3.6453 -0.4103 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0422 -158.7609 -150.4305 6.8026 -4.8061 6.1595

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