GENERAL INFO

Title: 000291805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5BrClNO2
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: -1061.86122692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1262 -0.0219 1.2923 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7094 -115.8646 -97.4603 -0.0143 -0.3075 4.2778

JOB |

Energies

Energy Value Units
SCF Done: -1061.86127100 Eh
Zero-point correction 0.125236 Eh
Thermal correction to Energy 0.138285 Eh
Thermal correction to Enthalpy 0.139230 Eh
Thermal correction to Gibbs Free Energy 0.083062 Eh
Sum of electronic and zero-point Energies -1061.736035 Eh
Sum of electronic and thermal Energies -1061.722986 Eh
Sum of electronic and thermal Enthalpies -1061.722041 Eh
Sum of electronic and thermal Free Energies -1061.778209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 -1.2943 0.5153 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7364 -102.7175 -110.0654 2.4936 -0.7432 -9.6990

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