GENERAL INFO

Title: 000285876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25BrSi
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: -1230.99179832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9831 -1.0053 -1.6249 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2747 -161.2384 -155.0832 -3.9393 -2.6443 3.2008

JOB |

Energies

Energy Value Units
SCF Done: -1230.99181462 Eh
Zero-point correction 0.416473 Eh
Thermal correction to Energy 0.440032 Eh
Thermal correction to Enthalpy 0.440976 Eh
Thermal correction to Gibbs Free Energy 0.360359 Eh
Sum of electronic and zero-point Energies -1230.575342 Eh
Sum of electronic and thermal Energies -1230.551783 Eh
Sum of electronic and thermal Enthalpies -1230.550839 Eh
Sum of electronic and thermal Free Energies -1230.631455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0181 -0.0197 -1.8741 2.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5069 -162.1348 -154.1609 1.7368 -2.4490 1.9752

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