GENERAL INFO

Title: 000063280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 3 N 2 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: -570.125754720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -6.2275 0.2198 6.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9348 -118.7269 -115.3186 3.4642 -1.0499 0.3674

JOB |

Energies

Energy Value Units
SCF Done: -570.125771801 Eh
Zero-point correction 0.122270 Eh
Thermal correction to Energy 0.136258 Eh
Thermal correction to Enthalpy 0.137202 Eh
Thermal correction to Gibbs Free Energy 0.077406 Eh
Sum of electronic and zero-point Energies -570.003501 Eh
Sum of electronic and thermal Energies -569.989514 Eh
Sum of electronic and thermal Enthalpies -569.988570 Eh
Sum of electronic and thermal Free Energies -570.048366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3629 -6.4252 -0.0578 6.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2156 -120.1333 -115.3053 14.1351 -0.7002 0.2944

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