GENERAL INFO

Title: 000180008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 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: -1828.94816316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3117 -3.0132 0.7297 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4919 -137.6425 -124.5729 -2.1227 0.7288 -0.8817

JOB |

Energies

Energy Value Units
SCF Done: -1828.94814902 Eh
Zero-point correction 0.287173 Eh
Thermal correction to Energy 0.308321 Eh
Thermal correction to Enthalpy 0.309265 Eh
Thermal correction to Gibbs Free Energy 0.234624 Eh
Sum of electronic and zero-point Energies -1828.660976 Eh
Sum of electronic and thermal Energies -1828.639828 Eh
Sum of electronic and thermal Enthalpies -1828.638884 Eh
Sum of electronic and thermal Free Energies -1828.713525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 3.0544 -0.5909 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1834 -137.5244 -124.7418 2.9791 -2.2907 -1.6163

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