GENERAL INFO

Title: 000053017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 Cl 1 N 2
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: -891.923465088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 -0.1726 -0.0022 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7552 -78.4830 -90.7896 8.7795 0.0058 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -891.923442184 Eh
Zero-point correction 0.143936 Eh
Thermal correction to Energy 0.156112 Eh
Thermal correction to Enthalpy 0.157056 Eh
Thermal correction to Gibbs Free Energy 0.103257 Eh
Sum of electronic and zero-point Energies -891.779506 Eh
Sum of electronic and thermal Energies -891.767331 Eh
Sum of electronic and thermal Enthalpies -891.766386 Eh
Sum of electronic and thermal Free Energies -891.820185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 0.4248 0.0022 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5814 -76.8878 -90.7892 -7.8671 -0.0087 -0.0072

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