GENERAL INFO

Title: 000099540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 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: -373.859219859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 -0.4239 0.0013 1.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6088 -53.3268 -62.3124 7.0319 0.0072 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -373.859273823 Eh
Zero-point correction 0.084707 Eh
Thermal correction to Energy 0.092551 Eh
Thermal correction to Enthalpy 0.093495 Eh
Thermal correction to Gibbs Free Energy 0.050556 Eh
Sum of electronic and zero-point Energies -373.774566 Eh
Sum of electronic and thermal Energies -373.766723 Eh
Sum of electronic and thermal Enthalpies -373.765778 Eh
Sum of electronic and thermal Free Energies -373.808718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 -0.3436 -0.0013 1.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4308 -54.7490 -62.3129 -8.5036 0.0086 0.0022

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