GENERAL INFO

Title: 000083660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Br 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: -499.552792562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9257 -1.4285 -0.0008 2.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9834 -59.2517 -63.0119 -3.0613 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -499.552801093 Eh
Zero-point correction 0.142373 Eh
Thermal correction to Energy 0.153804 Eh
Thermal correction to Enthalpy 0.154748 Eh
Thermal correction to Gibbs Free Energy 0.104512 Eh
Sum of electronic and zero-point Energies -499.410428 Eh
Sum of electronic and thermal Energies -499.398997 Eh
Sum of electronic and thermal Enthalpies -499.398053 Eh
Sum of electronic and thermal Free Energies -499.448289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3052 0.6619 -0.0002 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7149 -57.3324 -63.0117 -0.5635 0.0001 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License