GENERAL INFO

Title: 000184798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 3 Cl 5 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: -2946.88711198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5628 -0.3385 0.0001 0.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8795 -187.1306 -186.4770 0.9096 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2946.88712078 Eh
Zero-point correction 0.084904 Eh
Thermal correction to Energy 0.106474 Eh
Thermal correction to Enthalpy 0.107419 Eh
Thermal correction to Gibbs Free Energy 0.029833 Eh
Sum of electronic and zero-point Energies -2946.802216 Eh
Sum of electronic and thermal Energies -2946.780646 Eh
Sum of electronic and thermal Enthalpies -2946.779702 Eh
Sum of electronic and thermal Free Energies -2946.857288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5748 -0.3180 -0.0001 0.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7896 -187.3133 -186.4770 -0.4498 -0.0002 0.0000

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