GENERAL INFO

Title: 000084676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54717
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: -716.841660469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1412 0.0001 0.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7606 -77.5439 -80.2815 -0.0025 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -716.841660479 Eh
Zero-point correction 0.068753 Eh
Thermal correction to Energy 0.077442 Eh
Thermal correction to Enthalpy 0.078386 Eh
Thermal correction to Gibbs Free Energy 0.032070 Eh
Sum of electronic and zero-point Energies -716.772908 Eh
Sum of electronic and thermal Energies -716.764219 Eh
Sum of electronic and thermal Enthalpies -716.763274 Eh
Sum of electronic and thermal Free Energies -716.809591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1412 -0.0001 0.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7606 -77.6800 -80.2815 0.0000 -0.0002 0.0000

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