GENERAL INFO

Title: 000256088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155855
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: -408.937947657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3522 1.5877 0.0000 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6278 -84.4031 -98.9272 -2.0637 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -408.937943420 Eh
Zero-point correction 0.124469 Eh
Thermal correction to Energy 0.134611 Eh
Thermal correction to Enthalpy 0.135556 Eh
Thermal correction to Gibbs Free Energy 0.086074 Eh
Sum of electronic and zero-point Energies -408.813474 Eh
Sum of electronic and thermal Energies -408.803332 Eh
Sum of electronic and thermal Enthalpies -408.802388 Eh
Sum of electronic and thermal Free Energies -408.851869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3725 -1.5571 0.0000 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4539 -82.9865 -98.9269 -1.3628 0.0001 0.0000

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