GENERAL INFO

Title: 000187792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 O 2
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: -526.276529894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8473 1.9023 -0.4806 7.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9601 -74.9385 -80.8329 -2.6796 0.0686 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -526.276530761 Eh
Zero-point correction 0.122825 Eh
Thermal correction to Energy 0.133661 Eh
Thermal correction to Enthalpy 0.134605 Eh
Thermal correction to Gibbs Free Energy 0.083391 Eh
Sum of electronic and zero-point Energies -526.153706 Eh
Sum of electronic and thermal Energies -526.142869 Eh
Sum of electronic and thermal Enthalpies -526.141925 Eh
Sum of electronic and thermal Free Energies -526.193140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9374 3.9347 -0.0028 7.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7789 -69.6323 -81.0191 -0.0189 0.0250 0.0098

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