GENERAL INFO

Title: PPN-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327995
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C36H30NP2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -2125.36447574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5918 -7.3637 30.8718 31.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9146 -176.3771 5.1041 -9.3307 27.6046 -48.6903

JOB |

Energies

Energy Value Units
SCF Done: -2125.36447574 Eh
Zero-point correction 0.562166 Eh
Thermal correction to Energy 0.595342 Eh
Thermal correction to Enthalpy 0.596286 Eh
Thermal correction to Gibbs Free Energy 0.494921 Eh
Sum of electronic and zero-point Energies -2124.802309 Eh
Sum of electronic and thermal Energies -2124.769134 Eh
Sum of electronic and thermal Enthalpies -2124.768189 Eh
Sum of electronic and thermal Free Energies -2124.869555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5918 -7.3637 30.8718 31.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9146 -176.3771 5.1041 -9.3307 27.6046 -48.6903

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