GENERAL INFO

Title: 000059153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 1 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: -753.659642100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7745 -1.2403 -0.0005 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0363 -94.6864 -108.3866 -5.0275 0.0014 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -753.659636857 Eh
Zero-point correction 0.151866 Eh
Thermal correction to Energy 0.164995 Eh
Thermal correction to Enthalpy 0.165939 Eh
Thermal correction to Gibbs Free Energy 0.110487 Eh
Sum of electronic and zero-point Energies -753.507771 Eh
Sum of electronic and thermal Energies -753.494642 Eh
Sum of electronic and thermal Enthalpies -753.493697 Eh
Sum of electronic and thermal Free Energies -753.549150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5578 1.9996 0.0005 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2227 -93.3606 -108.3856 -1.1091 -0.0022 0.0015

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