GENERAL INFO

Title: R_PdCl2_sqpl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314028
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C28H28Cl2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2812.01223637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 10.8221 13.7253 17.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2911 -214.4683 -239.2802 0.7707 -1.3454 -25.9874

JOB |

Energies

Energy Value Units
SCF Done: -2812.01223637 Eh
Zero-point correction 0.489413 Eh
Thermal correction to Energy 0.521582 Eh
Thermal correction to Enthalpy 0.522526 Eh
Thermal correction to Gibbs Free Energy 0.423424 Eh
Sum of electronic and zero-point Energies -2811.522823 Eh
Sum of electronic and thermal Energies -2811.490654 Eh
Sum of electronic and thermal Enthalpies -2811.489710 Eh
Sum of electronic and thermal Free Energies -2811.588813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 10.8220 13.7253 17.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2911 -214.4681 -239.2801 0.7707 -1.3454 -25.9874

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