GENERAL INFO

Title: 000190462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 Cl 1 O 2
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: -931.664706928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0640 0.0620 -1.1099 1.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3140 -84.2204 -92.9940 0.5781 -6.0322 0.3458

JOB |

Energies

Energy Value Units
SCF Done: -931.664658854 Eh
Zero-point correction 0.118660 Eh
Thermal correction to Energy 0.130812 Eh
Thermal correction to Enthalpy 0.131757 Eh
Thermal correction to Gibbs Free Energy 0.077364 Eh
Sum of electronic and zero-point Energies -931.545998 Eh
Sum of electronic and thermal Energies -931.533846 Eh
Sum of electronic and thermal Enthalpies -931.532902 Eh
Sum of electronic and thermal Free Energies -931.587295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2474 -1.0365 -1.1103 1.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5377 -64.9280 -93.0680 0.5294 -2.0637 -5.5371

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