GENERAL INFO

Title: 000043495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29236
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: -3292.84040665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0608 0.0000 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9845 -146.4518 -149.6449 -0.0008 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3292.84040665 Eh
Zero-point correction 0.103119 Eh
Thermal correction to Energy 0.119935 Eh
Thermal correction to Enthalpy 0.120879 Eh
Thermal correction to Gibbs Free Energy 0.056536 Eh
Sum of electronic and zero-point Energies -3292.737287 Eh
Sum of electronic and thermal Energies -3292.720472 Eh
Sum of electronic and thermal Enthalpies -3292.719528 Eh
Sum of electronic and thermal Free Energies -3292.783871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0608 0.0000 2.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9845 -146.0511 -149.6449 -0.0007 0.0004 -0.0001

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