GENERAL INFO

Title: 000151357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 Cl 2 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: -1517.55194076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0031 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0913 -139.7867 -143.6407 -0.5065 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1517.55199036 Eh
Zero-point correction 0.172183 Eh
Thermal correction to Energy 0.189890 Eh
Thermal correction to Enthalpy 0.190834 Eh
Thermal correction to Gibbs Free Energy 0.123887 Eh
Sum of electronic and zero-point Energies -1517.379807 Eh
Sum of electronic and thermal Energies -1517.362101 Eh
Sum of electronic and thermal Enthalpies -1517.361156 Eh
Sum of electronic and thermal Free Energies -1517.428104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7597 -138.1160 -143.6389 7.4369 0.0000 0.0000

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