GENERAL INFO

Title: 000219193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2IO3
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: -839.808115696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -0.0817 1.6535 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3338 -156.6947 -145.7742 5.8424 6.7959 5.7158

JOB |

Energies

Energy Value Units
SCF Done: -839.808115349 Eh
Zero-point correction 0.197340 Eh
Thermal correction to Energy 0.217597 Eh
Thermal correction to Enthalpy 0.218541 Eh
Thermal correction to Gibbs Free Energy 0.142172 Eh
Sum of electronic and zero-point Energies -839.610776 Eh
Sum of electronic and thermal Energies -839.590518 Eh
Sum of electronic and thermal Enthalpies -839.589574 Eh
Sum of electronic and thermal Free Energies -839.665943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7744 1.4868 -0.8348 1.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9201 -143.3162 -159.2162 -7.5069 -1.9882 -0.6428

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