GENERAL INFO

Title: pdme32_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66925
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H18P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1050.33621655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0010 -0.0032 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2461 -67.3660 -88.2531 -0.3912 -0.0015 0.0849

JOB |

Energies

Energy Value Units
SCF Done: -1050.33621655 Eh
Zero-point correction 0.228427 Eh
Thermal correction to Energy 0.245058 Eh
Thermal correction to Enthalpy 0.246002 Eh
Thermal correction to Gibbs Free Energy 0.182864 Eh
Sum of electronic and zero-point Energies -1050.107789 Eh
Sum of electronic and thermal Energies -1050.091158 Eh
Sum of electronic and thermal Enthalpies -1050.090214 Eh
Sum of electronic and thermal Free Energies -1050.153353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0010 -0.0032 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2461 -67.3660 -88.2531 -0.3912 -0.0015 0.0849

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