GENERAL INFO

Title: 000188555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 O 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: -1750.54811039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 3.8412 0.1728 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6214 -153.3008 -169.5149 -4.1451 -2.4990 -1.4288

JOB |

Energies

Energy Value Units
SCF Done: -1750.54808426 Eh
Zero-point correction 0.384161 Eh
Thermal correction to Energy 0.410809 Eh
Thermal correction to Enthalpy 0.411753 Eh
Thermal correction to Gibbs Free Energy 0.322969 Eh
Sum of electronic and zero-point Energies -1750.163923 Eh
Sum of electronic and thermal Energies -1750.137276 Eh
Sum of electronic and thermal Enthalpies -1750.136331 Eh
Sum of electronic and thermal Free Energies -1750.225115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 -3.8434 -0.0760 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2797 -154.1554 -169.4217 -3.0140 1.9570 2.7443

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