GENERAL INFO

Title: 000184317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 1 Cl 4 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: -2386.87342002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 -1.3449 -0.0003 1.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9914 -132.7827 -141.0069 0.2248 -0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2386.87340628 Eh
Zero-point correction 0.112080 Eh
Thermal correction to Energy 0.127760 Eh
Thermal correction to Enthalpy 0.128705 Eh
Thermal correction to Gibbs Free Energy 0.066719 Eh
Sum of electronic and zero-point Energies -2386.761326 Eh
Sum of electronic and thermal Energies -2386.745646 Eh
Sum of electronic and thermal Enthalpies -2386.744702 Eh
Sum of electronic and thermal Free Energies -2386.806687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1718 -1.3530 0.0003 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0450 -131.3810 -141.0063 0.8202 -0.0002 -0.0018

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