GENERAL INFO

Title: 000053423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33364
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: -753.661087924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1346 0.9750 0.0000 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0815 -94.3784 -108.3900 -0.8838 0.0008 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -753.661060813 Eh
Zero-point correction 0.151800 Eh
Thermal correction to Energy 0.164943 Eh
Thermal correction to Enthalpy 0.165887 Eh
Thermal correction to Gibbs Free Energy 0.110289 Eh
Sum of electronic and zero-point Energies -753.509261 Eh
Sum of electronic and thermal Energies -753.496118 Eh
Sum of electronic and thermal Enthalpies -753.495174 Eh
Sum of electronic and thermal Free Energies -753.550772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0838 1.2139 0.0004 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3830 -94.3347 -108.3902 3.8354 0.0023 -0.0014

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