GENERAL INFO

Title: 000256572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrIO
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: -407.961482801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9685 2.5818 -0.0187 3.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3332 -82.8615 -90.2059 -6.6210 0.0333 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -407.961507659 Eh
Zero-point correction 0.115343 Eh
Thermal correction to Energy 0.126160 Eh
Thermal correction to Enthalpy 0.127104 Eh
Thermal correction to Gibbs Free Energy 0.074540 Eh
Sum of electronic and zero-point Energies -407.846165 Eh
Sum of electronic and thermal Energies -407.835348 Eh
Sum of electronic and thermal Enthalpies -407.834404 Eh
Sum of electronic and thermal Free Energies -407.886968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9246 -2.6317 0.0006 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1810 -84.2264 -90.2063 -8.9282 0.0019 -0.0020

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