GENERAL INFO

Title: 000270902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrN2O
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: -505.307525959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7473 5.6370 0.0005 5.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8164 -75.6328 -80.4429 -1.5862 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -505.307511981 Eh
Zero-point correction 0.115535 Eh
Thermal correction to Energy 0.124916 Eh
Thermal correction to Enthalpy 0.125860 Eh
Thermal correction to Gibbs Free Energy 0.079456 Eh
Sum of electronic and zero-point Energies -505.191976 Eh
Sum of electronic and thermal Energies -505.182596 Eh
Sum of electronic and thermal Enthalpies -505.181652 Eh
Sum of electronic and thermal Free Energies -505.228056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 -5.6857 -0.0005 5.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1263 -75.1092 -80.4439 8.2082 0.0001 0.0001

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