GENERAL INFO

Title: compound_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C13H11Cl2N2O3Pd
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1885.01030996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8395 1.9052 -0.8174 5.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9377 -80.3296 -144.9528 -12.1364 -6.9550 5.1633

JOB |

Energies

Energy Value Units
SCF Done: -1885.01030996 Eh
Zero-point correction 0.229029 Eh
Thermal correction to Energy 0.248957 Eh
Thermal correction to Enthalpy 0.249901 Eh
Thermal correction to Gibbs Free Energy 0.177574 Eh
Sum of electronic and zero-point Energies -1884.781281 Eh
Sum of electronic and thermal Energies -1884.761353 Eh
Sum of electronic and thermal Enthalpies -1884.760409 Eh
Sum of electronic and thermal Free Energies -1884.832736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8395 1.9052 -0.8174 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9377 -80.3296 -144.9528 -12.1364 -6.9550 5.1633

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