GENERAL INFO

Title: 000178334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 1 Cl 6 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: -3380.72200939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1972 -1.2125 0.0001 1.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7662 -169.7055 -169.3788 -1.1855 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3380.72204377 Eh
Zero-point correction 0.095678 Eh
Thermal correction to Energy 0.115355 Eh
Thermal correction to Enthalpy 0.116299 Eh
Thermal correction to Gibbs Free Energy 0.044286 Eh
Sum of electronic and zero-point Energies -3380.626366 Eh
Sum of electronic and thermal Energies -3380.606689 Eh
Sum of electronic and thermal Enthalpies -3380.605745 Eh
Sum of electronic and thermal Free Energies -3380.677758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2917 -1.1932 -0.0001 1.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2027 -169.5423 -169.3783 1.3526 0.0001 -0.0003

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