GENERAL INFO

Title: 000134547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 2 N 1 O 3
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: -767.624189502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4547 0.1873 1.1855 4.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3336 -118.8877 -120.4271 7.8373 -6.1205 1.8409

JOB |

Energies

Energy Value Units
SCF Done: -767.624161317 Eh
Zero-point correction 0.162421 Eh
Thermal correction to Energy 0.178405 Eh
Thermal correction to Enthalpy 0.179349 Eh
Thermal correction to Gibbs Free Energy 0.114334 Eh
Sum of electronic and zero-point Energies -767.461740 Eh
Sum of electronic and thermal Energies -767.445757 Eh
Sum of electronic and thermal Enthalpies -767.444812 Eh
Sum of electronic and thermal Free Energies -767.509827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4093 0.0619 1.3556 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2695 -119.9685 -120.9355 11.2754 9.0163 -2.9883

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