GENERAL INFO

Title: PPN-Cl-DZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327993
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C36H30ClNP2
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: 0 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: -2585.57037882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3928 18.8069 -8.5882 23.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3783 -202.5442 -242.6658 -49.2196 40.5184 25.5004

JOB |

Energies

Energy Value Units
SCF Done: -2585.57037882 Eh
Zero-point correction 0.562282 Eh
Thermal correction to Energy 0.598006 Eh
Thermal correction to Enthalpy 0.598950 Eh
Thermal correction to Gibbs Free Energy 0.490211 Eh
Sum of electronic and zero-point Energies -2585.008097 Eh
Sum of electronic and thermal Energies -2584.972373 Eh
Sum of electronic and thermal Enthalpies -2584.971429 Eh
Sum of electronic and thermal Free Energies -2585.080167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3928 18.8069 -8.5882 23.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3783 -202.5442 -242.6658 -49.2196 40.5184 25.5004

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