GENERAL INFO

Title: 000261774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrClNO2
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: -1177.17352323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3304 -2.9310 -0.8740 5.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3037 -111.1780 -120.1979 -0.5079 -1.2522 -5.0436

JOB |

Energies

Energy Value Units
SCF Done: -1177.17352147 Eh
Zero-point correction 0.166529 Eh
Thermal correction to Energy 0.181236 Eh
Thermal correction to Enthalpy 0.182180 Eh
Thermal correction to Gibbs Free Energy 0.122345 Eh
Sum of electronic and zero-point Energies -1177.006993 Eh
Sum of electronic and thermal Energies -1176.992286 Eh
Sum of electronic and thermal Enthalpies -1176.991342 Eh
Sum of electronic and thermal Free Energies -1177.051176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2581 -3.1393 0.3336 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6570 -109.6182 -118.2179 0.8276 -1.7124 5.8185

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