GENERAL INFO

Title: 000182072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 Cl 1 N 2 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: -1006.35561605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6138 3.4535 0.0065 6.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6657 -94.9441 -102.0252 -14.1280 -0.0437 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1006.35560865 Eh
Zero-point correction 0.176960 Eh
Thermal correction to Energy 0.191754 Eh
Thermal correction to Enthalpy 0.192698 Eh
Thermal correction to Gibbs Free Energy 0.132854 Eh
Sum of electronic and zero-point Energies -1006.178649 Eh
Sum of electronic and thermal Energies -1006.163854 Eh
Sum of electronic and thermal Enthalpies -1006.162910 Eh
Sum of electronic and thermal Free Energies -1006.222754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7782 3.1711 0.0059 6.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9398 -96.4738 -102.0246 -17.2565 -0.0267 -0.0082

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