GENERAL INFO

Title: 000122453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 Cl 3
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: -1622.81270725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -0.0904 0.0001 0.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1896 -81.8254 -88.9010 -1.1880 -0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1622.81263493 Eh
Zero-point correction 0.059623 Eh
Thermal correction to Energy 0.069351 Eh
Thermal correction to Enthalpy 0.070295 Eh
Thermal correction to Gibbs Free Energy 0.022029 Eh
Sum of electronic and zero-point Energies -1622.753012 Eh
Sum of electronic and thermal Energies -1622.743284 Eh
Sum of electronic and thermal Enthalpies -1622.742340 Eh
Sum of electronic and thermal Free Energies -1622.790606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 -0.0616 -0.0001 0.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6691 -82.5309 -88.9011 2.7722 -0.0008 -0.0006

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