GENERAL INFO

Title: 000202559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 4
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: -2070.54306717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0907 1.6731 -0.6843 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9151 -86.7202 -86.8039 1.8627 -0.4470 -2.0585

JOB |

Energies

Energy Value Units
SCF Done: -2070.54306745 Eh
Zero-point correction 0.079203 Eh
Thermal correction to Energy 0.090728 Eh
Thermal correction to Enthalpy 0.091673 Eh
Thermal correction to Gibbs Free Energy 0.039216 Eh
Sum of electronic and zero-point Energies -2070.463864 Eh
Sum of electronic and thermal Energies -2070.452339 Eh
Sum of electronic and thermal Enthalpies -2070.451395 Eh
Sum of electronic and thermal Free Energies -2070.503852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8070 -1.7904 -1.0812 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9413 -86.4286 -85.7309 3.5809 1.7572 2.6297

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