GENERAL INFO

Title: 000284968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br3Cl3
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: -1613.90987351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8507 -0.8825 -1.4005 2.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2620 -119.5952 -113.6372 -0.8569 0.8729 -0.1362

JOB |

Energies

Energy Value Units
SCF Done: -1613.90986366 Eh
Zero-point correction 0.101078 Eh
Thermal correction to Energy 0.115284 Eh
Thermal correction to Enthalpy 0.116228 Eh
Thermal correction to Gibbs Free Energy 0.054826 Eh
Sum of electronic and zero-point Energies -1613.808786 Eh
Sum of electronic and thermal Energies -1613.794579 Eh
Sum of electronic and thermal Enthalpies -1613.793635 Eh
Sum of electronic and thermal Free Energies -1613.855038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9890 0.7953 -1.2555 2.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8742 -119.8876 -113.5028 -1.3959 0.3749 -0.0760

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