GENERAL INFO

Title: 000059580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 Cl 2 N 1 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: -1256.99729803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5619 -0.8507 -2.5071 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2561 -82.6908 -79.2253 6.5184 6.0666 0.4004

JOB |

Energies

Energy Value Units
SCF Done: -1256.99729272 Eh
Zero-point correction 0.105052 Eh
Thermal correction to Energy 0.116763 Eh
Thermal correction to Enthalpy 0.117708 Eh
Thermal correction to Gibbs Free Energy 0.061688 Eh
Sum of electronic and zero-point Energies -1256.892241 Eh
Sum of electronic and thermal Energies -1256.880529 Eh
Sum of electronic and thermal Enthalpies -1256.879585 Eh
Sum of electronic and thermal Free Energies -1256.935605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8806 -0.4640 -2.2495 3.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7067 -81.3641 -79.0541 6.2842 6.0430 0.8679

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