GENERAL INFO

Title: 000063074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44042
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: -3218.89411591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8922 -1.0316 -0.0002 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9461 -148.5123 -144.1767 0.3740 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -3218.89411874 Eh
Zero-point correction 0.119790 Eh
Thermal correction to Energy 0.136007 Eh
Thermal correction to Enthalpy 0.136951 Eh
Thermal correction to Gibbs Free Energy 0.073879 Eh
Sum of electronic and zero-point Energies -3218.774328 Eh
Sum of electronic and thermal Energies -3218.758111 Eh
Sum of electronic and thermal Enthalpies -3218.757167 Eh
Sum of electronic and thermal Free Energies -3218.820239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 1.0557 0.0008 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3404 -148.2945 -144.1768 -0.7007 -0.0007 -0.0035

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