GENERAL INFO

Title: 000108177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 6
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: -3141.57560922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 2.2213 0.0011 2.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5147 -128.2415 -133.5455 5.1674 0.0007 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -3141.57560760 Eh
Zero-point correction 0.086962 Eh
Thermal correction to Energy 0.100814 Eh
Thermal correction to Enthalpy 0.101758 Eh
Thermal correction to Gibbs Free Energy 0.044660 Eh
Sum of electronic and zero-point Energies -3141.488646 Eh
Sum of electronic and thermal Energies -3141.474794 Eh
Sum of electronic and thermal Enthalpies -3141.473850 Eh
Sum of electronic and thermal Free Energies -3141.530948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3766 2.2738 -0.0011 2.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4324 -126.2292 -133.5447 -4.5030 0.0004 -0.0014

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