GENERAL INFO

Title: 000069680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 2 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: -1218.74071052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3682 0.0000 0.0002 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6985 -81.3297 -84.7688 0.0001 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1218.74071053 Eh
Zero-point correction 0.086177 Eh
Thermal correction to Energy 0.096041 Eh
Thermal correction to Enthalpy 0.096986 Eh
Thermal correction to Gibbs Free Energy 0.049258 Eh
Sum of electronic and zero-point Energies -1218.654533 Eh
Sum of electronic and thermal Energies -1218.644669 Eh
Sum of electronic and thermal Enthalpies -1218.643725 Eh
Sum of electronic and thermal Free Energies -1218.691453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3682 0.0000 0.0002 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8244 -81.3296 -84.7688 0.0001 -0.0012 0.0000

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