GENERAL INFO

Title: 000274959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl4N2O
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: -2522.77894783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7524 -1.4000 0.6093 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4663 -147.0544 -145.3630 -13.8436 -0.1139 -0.1627

JOB |

Energies

Energy Value Units
SCF Done: -2522.77896217 Eh
Zero-point correction 0.162763 Eh
Thermal correction to Energy 0.180023 Eh
Thermal correction to Enthalpy 0.180967 Eh
Thermal correction to Gibbs Free Energy 0.116536 Eh
Sum of electronic and zero-point Energies -2522.616199 Eh
Sum of electronic and thermal Energies -2522.598939 Eh
Sum of electronic and thermal Enthalpies -2522.597995 Eh
Sum of electronic and thermal Free Energies -2522.662426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7503 -1.3528 -0.7255 5.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3164 -147.4923 -145.2977 15.1235 0.3662 -0.1050

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