GENERAL INFO

Title: 000013725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 6 N 3
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: -3206.01521364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 -0.0077 0.1450 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5636 -158.1290 -144.9853 -0.0070 -0.3023 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -3206.01519539 Eh
Zero-point correction 0.105630 Eh
Thermal correction to Energy 0.124458 Eh
Thermal correction to Enthalpy 0.125403 Eh
Thermal correction to Gibbs Free Energy 0.049781 Eh
Sum of electronic and zero-point Energies -3205.909565 Eh
Sum of electronic and thermal Energies -3205.890737 Eh
Sum of electronic and thermal Enthalpies -3205.889793 Eh
Sum of electronic and thermal Free Energies -3205.965414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.0040 0.1505 0.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7143 -158.1297 -144.9575 0.0358 0.1420 -0.0062

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