GENERAL INFO

Title: 000114841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108883
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: -2222.83568640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 2.2621 0.0003 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4477 -110.5486 -110.4390 1.6455 0.0023 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2222.83571388 Eh
Zero-point correction 0.106234 Eh
Thermal correction to Energy 0.118450 Eh
Thermal correction to Enthalpy 0.119394 Eh
Thermal correction to Gibbs Free Energy 0.065571 Eh
Sum of electronic and zero-point Energies -2222.729480 Eh
Sum of electronic and thermal Energies -2222.717264 Eh
Sum of electronic and thermal Enthalpies -2222.716320 Eh
Sum of electronic and thermal Free Energies -2222.770143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 -2.5956 0.0003 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0718 -97.8350 -110.4391 3.2579 -0.0007 -0.0023

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