GENERAL INFO

Title: 000055057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -2992.96592787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9862 2.0113 -3.3750 4.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5149 -113.9959 -114.2079 3.3526 4.0969 -2.4785

JOB |

Energies

Energy Value Units
SCF Done: -2992.96591990 Eh
Zero-point correction 0.129104 Eh
Thermal correction to Energy 0.144150 Eh
Thermal correction to Enthalpy 0.145095 Eh
Thermal correction to Gibbs Free Energy 0.085352 Eh
Sum of electronic and zero-point Energies -2992.836816 Eh
Sum of electronic and thermal Energies -2992.821770 Eh
Sum of electronic and thermal Enthalpies -2992.820825 Eh
Sum of electronic and thermal Free Energies -2992.880568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 2.0149 -3.2164 4.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3726 -115.1869 -111.6528 4.6809 2.0263 -1.9840

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