GENERAL INFO

Title: 000051720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32165
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: -3292.83471359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4785 0.0000 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0950 -145.0535 -149.7743 0.0002 -0.0086 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3292.83471359 Eh
Zero-point correction 0.102796 Eh
Thermal correction to Energy 0.119531 Eh
Thermal correction to Enthalpy 0.120475 Eh
Thermal correction to Gibbs Free Energy 0.055571 Eh
Sum of electronic and zero-point Energies -3292.731917 Eh
Sum of electronic and thermal Energies -3292.715182 Eh
Sum of electronic and thermal Enthalpies -3292.714238 Eh
Sum of electronic and thermal Free Energies -3292.779143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4785 0.0000 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0951 -143.4309 -149.7743 0.0000 -0.0001 0.0000

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