GENERAL INFO

Title: 000054337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34834
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: -3292.84116754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5391 2.2386 0.0001 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2723 -146.2816 -149.6707 6.8933 -0.0012 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3292.84115977 Eh
Zero-point correction 0.103340 Eh
Thermal correction to Energy 0.120127 Eh
Thermal correction to Enthalpy 0.121071 Eh
Thermal correction to Gibbs Free Energy 0.056985 Eh
Sum of electronic and zero-point Energies -3292.737819 Eh
Sum of electronic and thermal Energies -3292.721032 Eh
Sum of electronic and thermal Enthalpies -3292.720088 Eh
Sum of electronic and thermal Free Energies -3292.784175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 -2.2671 -0.0001 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9162 -145.0112 -149.6708 -6.7626 0.0012 -0.0003

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