GENERAL INFO

Title: 000003444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 Cl 2 N 3 O 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: -1674.38437441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7196 5.1809 1.1294 5.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3275 -137.6086 -139.6038 -16.6235 -2.8534 0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1674.38439259 Eh
Zero-point correction 0.230507 Eh
Thermal correction to Energy 0.248813 Eh
Thermal correction to Enthalpy 0.249757 Eh
Thermal correction to Gibbs Free Energy 0.180288 Eh
Sum of electronic and zero-point Energies -1674.153885 Eh
Sum of electronic and thermal Energies -1674.135580 Eh
Sum of electronic and thermal Enthalpies -1674.134636 Eh
Sum of electronic and thermal Free Energies -1674.204104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9702 -2.0805 1.4314 5.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8387 -143.1476 -140.6756 17.7602 2.2797 -5.5942

Report data Creative Commons License
This HTML file Creative Commons License