GENERAL INFO

Title: 000056262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -3292.83643172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 -0.5254 -0.0001 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6224 -149.8842 -149.7236 0.5640 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3292.83642756 Eh
Zero-point correction 0.102984 Eh
Thermal correction to Energy 0.119782 Eh
Thermal correction to Enthalpy 0.120726 Eh
Thermal correction to Gibbs Free Energy 0.056052 Eh
Sum of electronic and zero-point Energies -3292.733443 Eh
Sum of electronic and thermal Energies -3292.716646 Eh
Sum of electronic and thermal Enthalpies -3292.715701 Eh
Sum of electronic and thermal Free Energies -3292.780376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3478 -0.5421 0.0001 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9358 -149.7346 -149.7236 -0.2471 0.0012 -0.0005

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