GENERAL INFO

Title: 000184802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 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: -1480.89163707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2552 0.0481 -0.0002 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5099 -126.4610 -132.3896 2.3407 -0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1480.89165992 Eh
Zero-point correction 0.121510 Eh
Thermal correction to Energy 0.136110 Eh
Thermal correction to Enthalpy 0.137054 Eh
Thermal correction to Gibbs Free Energy 0.077447 Eh
Sum of electronic and zero-point Energies -1480.770150 Eh
Sum of electronic and thermal Energies -1480.755550 Eh
Sum of electronic and thermal Enthalpies -1480.754606 Eh
Sum of electronic and thermal Free Energies -1480.814213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2006 -0.5955 -0.0001 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2972 -127.0912 -132.3886 0.1887 0.0002 0.0001

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