GENERAL INFO

Title: 000218592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N2O3
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: -1756.68568980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1216 -1.4177 1.7732 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2058 -134.0042 -125.2682 3.3640 -8.0436 8.8361

JOB |

Energies

Energy Value Units
SCF Done: -1756.68567151 Eh
Zero-point correction 0.230073 Eh
Thermal correction to Energy 0.249522 Eh
Thermal correction to Enthalpy 0.250466 Eh
Thermal correction to Gibbs Free Energy 0.179037 Eh
Sum of electronic and zero-point Energies -1756.455598 Eh
Sum of electronic and thermal Energies -1756.436150 Eh
Sum of electronic and thermal Enthalpies -1756.435205 Eh
Sum of electronic and thermal Free Energies -1756.506635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3606 1.7994 0.9189 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5083 -140.6302 -120.6491 6.4700 6.2133 -3.3124

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