GENERAL INFO

Title: 000180106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 Cl 2 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: -1556.01060963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9010 -142.7870 -137.7271 0.1033 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1556.01073588 Eh
Zero-point correction 0.124119 Eh
Thermal correction to Energy 0.140060 Eh
Thermal correction to Enthalpy 0.141004 Eh
Thermal correction to Gibbs Free Energy 0.077617 Eh
Sum of electronic and zero-point Energies -1555.886617 Eh
Sum of electronic and thermal Energies -1555.870676 Eh
Sum of electronic and thermal Enthalpies -1555.869732 Eh
Sum of electronic and thermal Free Energies -1555.933119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2752 -125.3934 -137.7259 16.4100 0.0000 0.0000

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