GENERAL INFO

Title: 000145033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 Cl 1 N 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: -811.393463187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3846 -0.3486 0.0000 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6132 -81.6552 -93.8587 9.1178 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -811.393508786 Eh
Zero-point correction 0.113046 Eh
Thermal correction to Energy 0.124826 Eh
Thermal correction to Enthalpy 0.125770 Eh
Thermal correction to Gibbs Free Energy 0.073389 Eh
Sum of electronic and zero-point Energies -811.280463 Eh
Sum of electronic and thermal Energies -811.268683 Eh
Sum of electronic and thermal Enthalpies -811.267738 Eh
Sum of electronic and thermal Free Energies -811.320120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 -0.4789 0.0000 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6661 -75.2187 -93.8586 0.5374 0.0000 0.0007

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