GENERAL INFO

Title: 000248046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl4N2
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: -2334.62049375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1802 0.9724 -1.4632 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3296 -129.0769 -121.0187 -0.1385 -5.4860 3.5204

JOB |

Energies

Energy Value Units
SCF Done: -2334.62049659 Eh
Zero-point correction 0.162091 Eh
Thermal correction to Energy 0.177566 Eh
Thermal correction to Enthalpy 0.178510 Eh
Thermal correction to Gibbs Free Energy 0.116155 Eh
Sum of electronic and zero-point Energies -2334.458406 Eh
Sum of electronic and thermal Energies -2334.442931 Eh
Sum of electronic and thermal Enthalpies -2334.441987 Eh
Sum of electronic and thermal Free Energies -2334.504342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1257 1.0279 -1.5050 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7744 -129.7752 -120.1644 -0.3939 -5.2312 3.4906

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