GENERAL INFO

Title: 000020617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 2 O 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: -1238.58403044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 1.7038 -0.0001 1.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4552 -78.0593 -82.7623 6.0069 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1238.58405679 Eh
Zero-point correction 0.072910 Eh
Thermal correction to Energy 0.082527 Eh
Thermal correction to Enthalpy 0.083471 Eh
Thermal correction to Gibbs Free Energy 0.036104 Eh
Sum of electronic and zero-point Energies -1238.511147 Eh
Sum of electronic and thermal Energies -1238.501530 Eh
Sum of electronic and thermal Enthalpies -1238.500585 Eh
Sum of electronic and thermal Free Energies -1238.547953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5217 -0.8424 -0.0001 1.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6040 -85.6107 -82.7622 -0.3473 0.0002 -0.0003

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