GENERAL INFO

Title: 000063076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44039
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: -3218.89143788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1933 0.9998 0.0023 4.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0341 -146.6115 -145.6681 -1.8354 -0.0056 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -3218.89144156 Eh
Zero-point correction 0.119937 Eh
Thermal correction to Energy 0.137022 Eh
Thermal correction to Enthalpy 0.137966 Eh
Thermal correction to Gibbs Free Energy 0.071877 Eh
Sum of electronic and zero-point Energies -3218.771505 Eh
Sum of electronic and thermal Energies -3218.754420 Eh
Sum of electronic and thermal Enthalpies -3218.753476 Eh
Sum of electronic and thermal Free Energies -3218.819565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1604 -1.1296 0.0006 4.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4987 -146.2331 -145.6679 -3.3010 0.0016 0.0007

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