GENERAL INFO

Title: 000038016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3218.89572746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1508 1.4326 -0.3857 2.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9559 -146.5826 -143.3783 -6.5616 6.6802 -0.7433

JOB |

Energies

Energy Value Units
SCF Done: -3218.89568947 Eh
Zero-point correction 0.119771 Eh
Thermal correction to Energy 0.136906 Eh
Thermal correction to Enthalpy 0.137850 Eh
Thermal correction to Gibbs Free Energy 0.071148 Eh
Sum of electronic and zero-point Energies -3218.775918 Eh
Sum of electronic and thermal Energies -3218.758783 Eh
Sum of electronic and thermal Enthalpies -3218.757839 Eh
Sum of electronic and thermal Free Energies -3218.824541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0421 1.5025 -0.6336 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8133 -145.6918 -142.3803 -6.6466 7.5278 -1.3185

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