GENERAL INFO

Title: 000284969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrCl3
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: -1587.13944494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0665 0.5205 -0.0499 0.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9453 -82.1696 -83.3545 -2.6942 7.5928 0.9332

JOB |

Energies

Energy Value Units
SCF Done: -1587.13942497 Eh
Zero-point correction 0.097260 Eh
Thermal correction to Energy 0.108400 Eh
Thermal correction to Enthalpy 0.109344 Eh
Thermal correction to Gibbs Free Energy 0.056436 Eh
Sum of electronic and zero-point Energies -1587.042165 Eh
Sum of electronic and thermal Energies -1587.031025 Eh
Sum of electronic and thermal Enthalpies -1587.030081 Eh
Sum of electronic and thermal Free Energies -1587.082989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 0.5011 -0.1430 0.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8543 -82.5870 -81.2647 3.8239 3.5883 -0.0150

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