GENERAL INFO

Title: 000031976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3 Cl 1 N 1 O 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: -937.378793337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5414 -1.6162 0.1818 2.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7012 -119.0211 -117.2923 -3.7906 1.2917 0.2334

JOB |

Energies

Energy Value Units
SCF Done: -937.378741834 Eh
Zero-point correction 0.113210 Eh
Thermal correction to Energy 0.127846 Eh
Thermal correction to Enthalpy 0.128790 Eh
Thermal correction to Gibbs Free Energy 0.066856 Eh
Sum of electronic and zero-point Energies -937.265532 Eh
Sum of electronic and thermal Energies -937.250896 Eh
Sum of electronic and thermal Enthalpies -937.249952 Eh
Sum of electronic and thermal Free Energies -937.311886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0111 -0.9894 0.0059 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4075 -116.5140 -117.3215 5.6768 0.0419 0.0020

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