GENERAL INFO

Title: 000011561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 I 1
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: -255.510893872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1895 1.7787 -0.0002 1.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1418 -63.6702 -74.6253 -1.3302 0.0001 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -255.510880586 Eh
Zero-point correction 0.078248 Eh
Thermal correction to Energy 0.085719 Eh
Thermal correction to Enthalpy 0.086663 Eh
Thermal correction to Gibbs Free Energy 0.043001 Eh
Sum of electronic and zero-point Energies -255.432633 Eh
Sum of electronic and thermal Energies -255.425161 Eh
Sum of electronic and thermal Enthalpies -255.424217 Eh
Sum of electronic and thermal Free Energies -255.467880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1317 1.7840 0.0002 1.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1819 -61.2098 -74.6254 2.3506 0.0002 0.0016

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