GENERAL INFO

Title: 000176526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Br 1 Cl 2 N 2 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: -1690.96883004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -0.2187 1.2186 1.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7121 -141.8329 -131.9739 0.1443 4.9106 -4.5980

JOB |

Energies

Energy Value Units
SCF Done: -1690.96881489 Eh
Zero-point correction 0.165382 Eh
Thermal correction to Energy 0.183007 Eh
Thermal correction to Enthalpy 0.183951 Eh
Thermal correction to Gibbs Free Energy 0.115717 Eh
Sum of electronic and zero-point Energies -1690.803433 Eh
Sum of electronic and thermal Energies -1690.785808 Eh
Sum of electronic and thermal Enthalpies -1690.784864 Eh
Sum of electronic and thermal Free Energies -1690.853098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 0.1768 -1.2630 1.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9499 -141.8644 -130.2877 -0.6122 -3.8505 -3.7889

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