GENERAL INFO

Title: 000108071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2222.85142970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 -0.4537 0.0002 0.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2174 -102.8843 -110.3586 -5.9269 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2222.85148227 Eh
Zero-point correction 0.106398 Eh
Thermal correction to Energy 0.118595 Eh
Thermal correction to Enthalpy 0.119540 Eh
Thermal correction to Gibbs Free Energy 0.066456 Eh
Sum of electronic and zero-point Energies -2222.745084 Eh
Sum of electronic and thermal Energies -2222.732887 Eh
Sum of electronic and thermal Enthalpies -2222.731943 Eh
Sum of electronic and thermal Free Energies -2222.785026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1948 -0.4844 -0.0002 0.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5529 -101.4396 -110.3580 4.4131 -0.0005 -0.0004

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