GENERAL INFO

Title: 000087554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 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: -649.911714499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1029 -1.9791 -0.0064 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6027 -73.3354 -69.6057 -5.1800 -0.0807 0.0799

JOB |

Energies

Energy Value Units
SCF Done: -649.911694258 Eh
Zero-point correction 0.151464 Eh
Thermal correction to Energy 0.165093 Eh
Thermal correction to Enthalpy 0.166038 Eh
Thermal correction to Gibbs Free Energy 0.108781 Eh
Sum of electronic and zero-point Energies -649.760230 Eh
Sum of electronic and thermal Energies -649.746601 Eh
Sum of electronic and thermal Enthalpies -649.745657 Eh
Sum of electronic and thermal Free Energies -649.802913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0485 2.0878 0.0122 4.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6839 -73.6213 -69.6081 3.4784 0.0464 0.0835

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