GENERAL INFO

Title: 000183011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 1 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: -1927.50056639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1246 -0.3922 0.0001 0.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7474 -119.9787 -129.5307 0.6721 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1927.50060106 Eh
Zero-point correction 0.121720 Eh
Thermal correction to Energy 0.136049 Eh
Thermal correction to Enthalpy 0.136993 Eh
Thermal correction to Gibbs Free Energy 0.078183 Eh
Sum of electronic and zero-point Energies -1927.378881 Eh
Sum of electronic and thermal Energies -1927.364552 Eh
Sum of electronic and thermal Enthalpies -1927.363608 Eh
Sum of electronic and thermal Free Energies -1927.422418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1428 -0.3858 -0.0001 0.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7961 -120.0423 -129.5303 -1.5198 -0.0001 0.0018

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