GENERAL INFO

Title: 000013946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 10 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: -5056.56556988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9999 1.3013 -1.2211 2.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2958 -190.6894 -187.9454 -5.9150 2.9347 0.6710

JOB |

Energies

Energy Value Units
SCF Done: -5056.56558203 Eh
Zero-point correction 0.096539 Eh
Thermal correction to Energy 0.117723 Eh
Thermal correction to Enthalpy 0.118667 Eh
Thermal correction to Gibbs Free Energy 0.046942 Eh
Sum of electronic and zero-point Energies -5056.469043 Eh
Sum of electronic and thermal Energies -5056.447859 Eh
Sum of electronic and thermal Enthalpies -5056.446915 Eh
Sum of electronic and thermal Free Energies -5056.518640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 -1.8817 1.2908 2.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0182 -185.5359 -187.6583 -6.4263 -0.2469 -3.3091

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