GENERAL INFO

Title: 000038018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25175
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: -3218.88966939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 3.6918 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0522 -142.5418 -138.9716 5.3914 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3218.88970284 Eh
Zero-point correction 0.120050 Eh
Thermal correction to Energy 0.137070 Eh
Thermal correction to Enthalpy 0.138014 Eh
Thermal correction to Gibbs Free Energy 0.071949 Eh
Sum of electronic and zero-point Energies -3218.769653 Eh
Sum of electronic and thermal Energies -3218.752633 Eh
Sum of electronic and thermal Enthalpies -3218.751689 Eh
Sum of electronic and thermal Free Energies -3218.817754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6918 0.0000 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4905 -136.5126 -142.1030 0.0000 -4.7905 0.0000

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