GENERAL INFO

Title: 000297504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H23BrSi
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: -1458.12780336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2137 -2.3275 -0.0406 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3203 -200.9149 -193.4537 -12.5719 0.2613 0.8189

JOB |

Energies

Energy Value Units
SCF Done: -1458.12782966 Eh
Zero-point correction 0.427160 Eh
Thermal correction to Energy 0.455376 Eh
Thermal correction to Enthalpy 0.456320 Eh
Thermal correction to Gibbs Free Energy 0.361881 Eh
Sum of electronic and zero-point Energies -1457.700670 Eh
Sum of electronic and thermal Energies -1457.672453 Eh
Sum of electronic and thermal Enthalpies -1457.671509 Eh
Sum of electronic and thermal Free Energies -1457.765948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9168 1.7923 0.0276 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8818 -190.1967 -193.5064 -11.3861 -0.9124 -0.6892

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