GENERAL INFO

Title: 000111605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 1 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: -1195.48256637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2176 0.0000 0.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1637 -69.3334 -73.7297 0.0040 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1195.48256637 Eh
Zero-point correction 0.045223 Eh
Thermal correction to Energy 0.053359 Eh
Thermal correction to Enthalpy 0.054303 Eh
Thermal correction to Gibbs Free Energy 0.009876 Eh
Sum of electronic and zero-point Energies -1195.437343 Eh
Sum of electronic and thermal Energies -1195.429207 Eh
Sum of electronic and thermal Enthalpies -1195.428263 Eh
Sum of electronic and thermal Free Energies -1195.472690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2176 0.0000 0.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1637 -69.6900 -73.7297 -0.0003 0.0002 0.0002

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