GENERAL INFO

Title: 000246525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Br3NO2
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: -513.888457432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1172 1.6386 -1.3081 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1952 -94.3003 -109.9965 4.5528 6.8624 -1.2195

JOB |

Energies

Energy Value Units
SCF Done: -513.888462408 Eh
Zero-point correction 0.097990 Eh
Thermal correction to Energy 0.111580 Eh
Thermal correction to Enthalpy 0.112524 Eh
Thermal correction to Gibbs Free Energy 0.054204 Eh
Sum of electronic and zero-point Energies -513.790473 Eh
Sum of electronic and thermal Energies -513.776883 Eh
Sum of electronic and thermal Enthalpies -513.775938 Eh
Sum of electronic and thermal Free Energies -513.834259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0396 1.7168 1.3311 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6104 -93.5331 -110.1177 -4.4862 7.1342 1.1886

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