GENERAL INFO

Title: 000270558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrI
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: -408.941170559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1638 -0.1350 -0.0002 0.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6711 -81.2684 -98.9990 -5.9694 -0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -408.941067411 Eh
Zero-point correction 0.124469 Eh
Thermal correction to Energy 0.134621 Eh
Thermal correction to Enthalpy 0.135566 Eh
Thermal correction to Gibbs Free Energy 0.085882 Eh
Sum of electronic and zero-point Energies -408.816598 Eh
Sum of electronic and thermal Energies -408.806446 Eh
Sum of electronic and thermal Enthalpies -408.805502 Eh
Sum of electronic and thermal Free Energies -408.855186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 -0.0687 0.0002 0.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5089 -78.6291 -98.9983 1.0896 -0.0006 0.0006

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