GENERAL INFO

Title: 000184801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 2 Cl 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: -1940.26726440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2714 1.9158 0.0004 2.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0903 -137.7532 -143.8644 7.9777 0.0017 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1940.26729901 Eh
Zero-point correction 0.111983 Eh
Thermal correction to Energy 0.127926 Eh
Thermal correction to Enthalpy 0.128870 Eh
Thermal correction to Gibbs Free Energy 0.065674 Eh
Sum of electronic and zero-point Energies -1940.155316 Eh
Sum of electronic and thermal Energies -1940.139373 Eh
Sum of electronic and thermal Enthalpies -1940.138429 Eh
Sum of electronic and thermal Free Energies -1940.201625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8430 2.3302 0.0004 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1741 -131.5619 -143.8635 8.9140 0.0015 0.0021

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