GENERAL INFO

Title: freq_Pd_H_Ph_IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314048
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C37H38P2Pd
Calculation type: Single point Structure
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2240.38486935 Eh
Zero-point correction 0.644716 Eh
Thermal correction to Energy 0.682740 Eh
Thermal correction to Enthalpy 0.683684 Eh
Thermal correction to Gibbs Free Energy 0.571430 Eh
Sum of electronic and zero-point Energies -2239.740154 Eh
Sum of electronic and thermal Energies -2239.702129 Eh
Sum of electronic and thermal Enthalpies -2239.701185 Eh
Sum of electronic and thermal Free Energies -2239.813440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4543 -0.5268 5.1472 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2599 -254.3927 -251.5458 4.0886 -3.7894 3.4998

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