GENERAL INFO

Title: 000063075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44041
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: -3218.89808751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7725 1.3322 -0.0037 1.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9068 -146.3253 -144.1443 -7.8994 0.0224 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -3218.89803531 Eh
Zero-point correction 0.119725 Eh
Thermal correction to Energy 0.136887 Eh
Thermal correction to Enthalpy 0.137831 Eh
Thermal correction to Gibbs Free Energy 0.071723 Eh
Sum of electronic and zero-point Energies -3218.778311 Eh
Sum of electronic and thermal Energies -3218.761149 Eh
Sum of electronic and thermal Enthalpies -3218.760204 Eh
Sum of electronic and thermal Free Energies -3218.826313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6641 1.3890 -0.0002 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1795 -144.7052 -144.1440 8.8277 -0.0010 -0.0004

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