GENERAL INFO

Title: 000297508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187074
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: -1240.17491670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9700 0.0038 0.0103 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4411 -177.9146 -165.8001 -0.0125 0.0342 -4.8702

JOB |

Energies

Energy Value Units
SCF Done: -1240.17486400 Eh
Zero-point correction 0.337488 Eh
Thermal correction to Energy 0.362475 Eh
Thermal correction to Enthalpy 0.363419 Eh
Thermal correction to Gibbs Free Energy 0.276165 Eh
Sum of electronic and zero-point Energies -1239.837376 Eh
Sum of electronic and thermal Energies -1239.812389 Eh
Sum of electronic and thermal Enthalpies -1239.811445 Eh
Sum of electronic and thermal Free Energies -1239.898699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9701 -0.0052 0.0016 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9266 -178.5968 -165.1190 0.0085 -0.0180 3.8721

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