GENERAL INFO

Title: compound_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C14H12Cl4N2OPd
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: 2 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: -2693.54218902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4671 6.7550 0.5698 7.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3441 -68.6526 -161.0113 6.3407 6.0883 3.6875

JOB |

Energies

Energy Value Units
SCF Done: -2693.54218902 Eh
Zero-point correction 0.243895 Eh
Thermal correction to Energy 0.265190 Eh
Thermal correction to Enthalpy 0.266134 Eh
Thermal correction to Gibbs Free Energy 0.191386 Eh
Sum of electronic and zero-point Energies -2693.298294 Eh
Sum of electronic and thermal Energies -2693.276999 Eh
Sum of electronic and thermal Enthalpies -2693.276055 Eh
Sum of electronic and thermal Free Energies -2693.350803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4671 6.7550 0.5698 7.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3441 -68.6526 -161.0113 6.3407 6.0883 3.6875

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