GENERAL INFO

Title: 000038880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2300.14634071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4015 0.0002 1.1224 4.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5807 -123.2373 -116.1212 -0.0013 -5.1689 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -2300.14634513 Eh
Zero-point correction 0.139157 Eh
Thermal correction to Energy 0.152719 Eh
Thermal correction to Enthalpy 0.153663 Eh
Thermal correction to Gibbs Free Energy 0.097225 Eh
Sum of electronic and zero-point Energies -2300.007189 Eh
Sum of electronic and thermal Energies -2299.993626 Eh
Sum of electronic and thermal Enthalpies -2299.992682 Eh
Sum of electronic and thermal Free Energies -2300.049120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4446 0.0001 -0.9387 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4308 -123.2368 -115.5316 -0.0005 4.5516 -0.0007

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