GENERAL INFO

Title: 000226884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2ClNO
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: -924.606036997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -1.9672 0.2698 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3425 -106.4765 -103.3205 2.0116 0.4361 1.3303

JOB |

Energies

Energy Value Units
SCF Done: -924.606047478 Eh
Zero-point correction 0.123472 Eh
Thermal correction to Energy 0.136561 Eh
Thermal correction to Enthalpy 0.137505 Eh
Thermal correction to Gibbs Free Energy 0.079868 Eh
Sum of electronic and zero-point Energies -924.482576 Eh
Sum of electronic and thermal Energies -924.469487 Eh
Sum of electronic and thermal Enthalpies -924.468543 Eh
Sum of electronic and thermal Free Energies -924.526180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9330 1.5665 0.0010 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8781 -108.1555 -103.0252 -0.1297 -0.0554 0.0539

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