GENERAL INFO

Title: 000222953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3BrClNO3
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: -1021.55486096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 4.2359 0.6609 4.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3602 -80.4847 -92.5639 1.1526 -1.4718 1.0353

JOB |

Energies

Energy Value Units
SCF Done: -1021.55486277 Eh
Zero-point correction 0.089035 Eh
Thermal correction to Energy 0.100919 Eh
Thermal correction to Enthalpy 0.101863 Eh
Thermal correction to Gibbs Free Energy 0.048104 Eh
Sum of electronic and zero-point Energies -1021.465828 Eh
Sum of electronic and thermal Energies -1021.453944 Eh
Sum of electronic and thermal Enthalpies -1021.453000 Eh
Sum of electronic and thermal Free Energies -1021.506759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 4.1814 -0.2658 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2997 -76.5757 -92.4638 3.8120 -0.1003 -0.2591

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