GENERAL INFO

Title: 000190321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 3 O 3 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: -2321.11641991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3061 2.3496 -0.2507 5.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5408 -134.3498 -140.3599 -2.0956 5.5204 0.1685

JOB |

Energies

Energy Value Units
SCF Done: -2321.11643923 Eh
Zero-point correction 0.215778 Eh
Thermal correction to Energy 0.237563 Eh
Thermal correction to Enthalpy 0.238507 Eh
Thermal correction to Gibbs Free Energy 0.161556 Eh
Sum of electronic and zero-point Energies -2320.900662 Eh
Sum of electronic and thermal Energies -2320.878876 Eh
Sum of electronic and thermal Enthalpies -2320.877932 Eh
Sum of electronic and thermal Free Energies -2320.954883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5493 -0.6584 -1.5820 5.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9254 -139.3496 -134.4189 6.4532 0.1815 -1.6302

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