GENERAL INFO

Title: 000190136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 Cl 1 N 3 O 1
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: -943.795796030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2861 5.2443 -3.6672 6.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1869 -67.7465 -96.8499 16.0152 -10.0901 6.2359

JOB |

Energies

Energy Value Units
SCF Done: -943.795812294 Eh
Zero-point correction 0.108885 Eh
Thermal correction to Energy 0.120263 Eh
Thermal correction to Enthalpy 0.121207 Eh
Thermal correction to Gibbs Free Energy 0.069572 Eh
Sum of electronic and zero-point Energies -943.686928 Eh
Sum of electronic and thermal Energies -943.675549 Eh
Sum of electronic and thermal Enthalpies -943.674605 Eh
Sum of electronic and thermal Free Energies -943.726241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3148 5.7244 1.5571 6.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2923 -66.2676 -88.5928 -12.2215 -0.8196 -6.3432

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