GENERAL INFO

Title: 000143752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 Cl 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: -716.838259797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 1.1798 0.0004 1.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7127 -70.2400 -80.2480 -1.1277 -0.0003 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -716.838240872 Eh
Zero-point correction 0.068801 Eh
Thermal correction to Energy 0.077459 Eh
Thermal correction to Enthalpy 0.078403 Eh
Thermal correction to Gibbs Free Energy 0.032304 Eh
Sum of electronic and zero-point Energies -716.769440 Eh
Sum of electronic and thermal Energies -716.760782 Eh
Sum of electronic and thermal Enthalpies -716.759838 Eh
Sum of electronic and thermal Free Energies -716.805936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5333 -1.2014 0.0001 1.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9150 -69.4032 -80.2477 -1.8692 0.0001 0.0002

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