GENERAL INFO

Title: 000297506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19BrSi
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: -1227.39527090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5575 -0.0973 0.0696 2.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6081 -154.8476 -155.2871 -1.7540 0.7788 -0.8713

JOB |

Energies

Energy Value Units
SCF Done: -1227.39527205 Eh
Zero-point correction 0.347829 Eh
Thermal correction to Energy 0.371193 Eh
Thermal correction to Enthalpy 0.372137 Eh
Thermal correction to Gibbs Free Energy 0.290196 Eh
Sum of electronic and zero-point Energies -1227.047443 Eh
Sum of electronic and thermal Energies -1227.024079 Eh
Sum of electronic and thermal Enthalpies -1227.023135 Eh
Sum of electronic and thermal Free Energies -1227.105076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5608 0.0342 -0.0166 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4851 -154.1673 -155.8706 -1.1424 0.3187 0.4297

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