GENERAL INFO

Title: ch3pdme32_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66906
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21P2Pd
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: 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: -1090.10532339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 2.1595 -0.2071 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2530 -51.8257 -86.9994 0.5254 1.4694 -1.8768

JOB |

Energies

Energy Value Units
SCF Done: -1090.10532339 Eh
Zero-point correction 0.266182 Eh
Thermal correction to Energy 0.284950 Eh
Thermal correction to Enthalpy 0.285894 Eh
Thermal correction to Gibbs Free Energy 0.219292 Eh
Sum of electronic and zero-point Energies -1089.839142 Eh
Sum of electronic and thermal Energies -1089.820373 Eh
Sum of electronic and thermal Enthalpies -1089.819429 Eh
Sum of electronic and thermal Free Energies -1089.886031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 2.1595 -0.2071 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2530 -51.8257 -86.9994 0.5254 1.4694 -1.8768

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