GENERAL INFO

Title: 000011415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7236
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: -255.507023943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5629 -0.3970 0.0000 2.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3970 -65.4141 -74.5809 -1.1047 -0.0001 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -255.507011012 Eh
Zero-point correction 0.078244 Eh
Thermal correction to Energy 0.085705 Eh
Thermal correction to Enthalpy 0.086649 Eh
Thermal correction to Gibbs Free Energy 0.043219 Eh
Sum of electronic and zero-point Energies -255.428767 Eh
Sum of electronic and thermal Energies -255.421306 Eh
Sum of electronic and thermal Enthalpies -255.420362 Eh
Sum of electronic and thermal Free Energies -255.463792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4213 2.1689 0.0000 2.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0489 -62.2550 -74.5814 3.9735 -0.0008 0.0009

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