GENERAL INFO

Title: 000140167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 O 1 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: -728.147629929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6306 -1.4680 0.0055 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2240 -82.6603 -92.4154 1.2774 0.0012 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -728.147649471 Eh
Zero-point correction 0.193710 Eh
Thermal correction to Energy 0.209132 Eh
Thermal correction to Enthalpy 0.210076 Eh
Thermal correction to Gibbs Free Energy 0.148539 Eh
Sum of electronic and zero-point Energies -727.953940 Eh
Sum of electronic and thermal Energies -727.938517 Eh
Sum of electronic and thermal Enthalpies -727.937573 Eh
Sum of electronic and thermal Free Energies -727.999110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7282 -1.1965 0.0031 3.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5144 -82.4623 -92.4149 -0.0642 0.0046 0.0108

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