GENERAL INFO

Title: 000093014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 5
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: -2621.24400983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2652 -0.6953 1.6129 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8251 -128.8856 -122.2603 1.6587 -2.2936 1.4854

JOB |

Energies

Energy Value Units
SCF Done: -2621.24404382 Eh
Zero-point correction 0.120480 Eh
Thermal correction to Energy 0.135160 Eh
Thermal correction to Enthalpy 0.136104 Eh
Thermal correction to Gibbs Free Energy 0.076273 Eh
Sum of electronic and zero-point Energies -2621.123563 Eh
Sum of electronic and thermal Energies -2621.108884 Eh
Sum of electronic and thermal Enthalpies -2621.107940 Eh
Sum of electronic and thermal Free Energies -2621.167770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 0.7174 -1.5809 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4301 -128.8310 -121.6887 -1.8579 2.1078 1.1230

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