GENERAL INFO

Title: 000036647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23687
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: -3218.90151944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5764 -144.1495 -144.1517 0.0000 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3218.90151944 Eh
Zero-point correction 0.119623 Eh
Thermal correction to Energy 0.136819 Eh
Thermal correction to Enthalpy 0.137763 Eh
Thermal correction to Gibbs Free Energy 0.071578 Eh
Sum of electronic and zero-point Energies -3218.781897 Eh
Sum of electronic and thermal Energies -3218.764700 Eh
Sum of electronic and thermal Enthalpies -3218.763756 Eh
Sum of electronic and thermal Free Energies -3218.829941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5763 -144.1495 -144.1517 0.0000 0.0002 0.0000

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