GENERAL INFO

Title: 000056400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36509
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: -3292.83699962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6873 -0.3779 0.0006 0.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2207 -147.6434 -149.7035 6.8731 0.0019 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -3292.83704058 Eh
Zero-point correction 0.102892 Eh
Thermal correction to Energy 0.119705 Eh
Thermal correction to Enthalpy 0.120649 Eh
Thermal correction to Gibbs Free Energy 0.055881 Eh
Sum of electronic and zero-point Energies -3292.734148 Eh
Sum of electronic and thermal Energies -3292.717335 Eh
Sum of electronic and thermal Enthalpies -3292.716391 Eh
Sum of electronic and thermal Free Energies -3292.781159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 -0.3403 0.0007 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7948 -146.8399 -149.7036 6.3068 0.0021 -0.0012

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