GENERAL INFO

Title: 000153866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 4 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: -1122.17440409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5825 1.3291 0.0004 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3935 -149.4682 -154.8505 7.7504 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1122.17436912 Eh
Zero-point correction 0.113265 Eh
Thermal correction to Energy 0.131051 Eh
Thermal correction to Enthalpy 0.131995 Eh
Thermal correction to Gibbs Free Energy 0.063065 Eh
Sum of electronic and zero-point Energies -1122.061104 Eh
Sum of electronic and thermal Energies -1122.043318 Eh
Sum of electronic and thermal Enthalpies -1122.042374 Eh
Sum of electronic and thermal Free Energies -1122.111304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 1.7957 -0.0004 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3783 -143.3305 -154.8523 -12.5404 -0.0001 0.0004

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