GENERAL INFO

Title: 000075542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -525.179886680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2415 0.0000 0.0001 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9827 -85.7845 -78.4342 0.0000 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -525.179886689 Eh
Zero-point correction 0.102217 Eh
Thermal correction to Energy 0.111815 Eh
Thermal correction to Enthalpy 0.112759 Eh
Thermal correction to Gibbs Free Energy 0.065842 Eh
Sum of electronic and zero-point Energies -525.077670 Eh
Sum of electronic and thermal Energies -525.068072 Eh
Sum of electronic and thermal Enthalpies -525.067127 Eh
Sum of electronic and thermal Free Energies -525.114044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2415 0.0000 0.0001 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9960 -85.7845 -78.4342 -0.0001 0.0009 -0.0001

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