GENERAL INFO

Title: 000116621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 1 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: -1094.39732748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5019 0.4627 -0.7285 2.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3572 -59.0306 -62.8272 -8.6827 -1.5393 0.2548

JOB |

Energies

Energy Value Units
SCF Done: -1094.39732452 Eh
Zero-point correction 0.125501 Eh
Thermal correction to Energy 0.137321 Eh
Thermal correction to Enthalpy 0.138266 Eh
Thermal correction to Gibbs Free Energy 0.086594 Eh
Sum of electronic and zero-point Energies -1094.271823 Eh
Sum of electronic and thermal Energies -1094.260003 Eh
Sum of electronic and thermal Enthalpies -1094.259059 Eh
Sum of electronic and thermal Free Energies -1094.310730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5022 -0.4864 0.7117 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5157 -58.7161 -62.7847 8.4230 0.8478 0.2901

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