GENERAL INFO

Title: 000055074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 2
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: -1074.46990311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 2.5329 -0.7027 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4303 -49.0698 -48.0710 -6.4665 1.2698 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -1074.46990404 Eh
Zero-point correction 0.066458 Eh
Thermal correction to Energy 0.073496 Eh
Thermal correction to Enthalpy 0.074440 Eh
Thermal correction to Gibbs Free Energy 0.033496 Eh
Sum of electronic and zero-point Energies -1074.403446 Eh
Sum of electronic and thermal Energies -1074.396408 Eh
Sum of electronic and thermal Enthalpies -1074.395464 Eh
Sum of electronic and thermal Free Energies -1074.436408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 2.6205 0.5620 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3350 -46.7851 -47.9835 6.8332 0.8763 0.1652

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