GENERAL INFO

Title: 000297512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18Br2Si
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: -1240.17511063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -2.9129 -0.0264 2.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9131 -179.7642 -168.6120 -0.0136 0.3543 -0.0876

JOB |

Energies

Energy Value Units
SCF Done: -1240.17512700 Eh
Zero-point correction 0.337688 Eh
Thermal correction to Energy 0.362596 Eh
Thermal correction to Enthalpy 0.363540 Eh
Thermal correction to Gibbs Free Energy 0.277019 Eh
Sum of electronic and zero-point Energies -1239.837439 Eh
Sum of electronic and thermal Energies -1239.812531 Eh
Sum of electronic and thermal Enthalpies -1239.811587 Eh
Sum of electronic and thermal Free Energies -1239.898108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.9131 0.0007 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8880 -175.0867 -168.6362 -0.0367 -0.9277 0.0107

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