GENERAL INFO

Title: Precat_Pd_dimerCl2_cb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314038
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C56H56Cl2P4Pd2
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: -4704.15003967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 7.7429 7.2603 10.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4799 -422.7965 -411.2008 -0.0041 -22.5438 -0.7465

JOB |

Energies

Energy Value Units
SCF Done: -4704.15003967 Eh
Zero-point correction 0.975958 Eh
Thermal correction to Energy 1.038629 Eh
Thermal correction to Enthalpy 1.039573 Eh
Thermal correction to Gibbs Free Energy 0.874925 Eh
Sum of electronic and zero-point Energies -4703.174081 Eh
Sum of electronic and thermal Energies -4703.111411 Eh
Sum of electronic and thermal Enthalpies -4703.110467 Eh
Sum of electronic and thermal Free Energies -4703.275115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 7.7429 7.2603 10.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.4800 -422.7966 -411.2008 -0.0041 -22.5438 -0.7465

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