GENERAL INFO

Title: 000264911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Br2ClN2O2
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: -1053.73540215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3752 -0.4082 -3.1642 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9151 -105.4279 -113.4860 -0.9514 -3.4484 -0.7849

JOB |

Energies

Energy Value Units
SCF Done: -1053.73546767 Eh
Zero-point correction 0.116037 Eh
Thermal correction to Energy 0.131829 Eh
Thermal correction to Enthalpy 0.132774 Eh
Thermal correction to Gibbs Free Energy 0.069370 Eh
Sum of electronic and zero-point Energies -1053.619431 Eh
Sum of electronic and thermal Energies -1053.603638 Eh
Sum of electronic and thermal Enthalpies -1053.602694 Eh
Sum of electronic and thermal Free Energies -1053.666098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3442 -0.4531 -3.2006 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3218 -105.9248 -113.8514 -4.0857 -5.8141 -1.4779

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