GENERAL INFO

Title: 000034898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 Cl 3 N 4
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: -1843.96583081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 5.1879 0.7909 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6770 -98.5828 -110.8310 -0.0626 -1.1108 1.8279

JOB |

Energies

Energy Value Units
SCF Done: -1843.96587652 Eh
Zero-point correction 0.124576 Eh
Thermal correction to Energy 0.139426 Eh
Thermal correction to Enthalpy 0.140370 Eh
Thermal correction to Gibbs Free Energy 0.077835 Eh
Sum of electronic and zero-point Energies -1843.841300 Eh
Sum of electronic and thermal Energies -1843.826451 Eh
Sum of electronic and thermal Enthalpies -1843.825506 Eh
Sum of electronic and thermal Free Energies -1843.888042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8177 5.0124 -0.1071 5.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7490 -94.1468 -111.0422 -8.8966 0.3577 0.1271

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