GENERAL INFO

Title: 000184631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3294.01715339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2791 -2.2925 0.0123 4.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4512 -149.5791 -148.0099 -0.0167 -0.0006 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -3294.01715322 Eh
Zero-point correction 0.123256 Eh
Thermal correction to Energy 0.141455 Eh
Thermal correction to Enthalpy 0.142399 Eh
Thermal correction to Gibbs Free Energy 0.072891 Eh
Sum of electronic and zero-point Energies -3293.893897 Eh
Sum of electronic and thermal Energies -3293.875698 Eh
Sum of electronic and thermal Enthalpies -3293.874754 Eh
Sum of electronic and thermal Free Energies -3293.944262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3140 2.2417 -0.0166 4.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1882 -149.2478 -148.0104 -0.7955 0.0065 0.0118

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