GENERAL INFO

Title: pd_picyne_3_pph3_ts_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271234
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C84H51PPd
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3697.57085953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 -2.8788 -0.5178 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.8732 -476.2317 -484.9832 -5.7455 -6.3065 -20.2953

JOB |

Energies

Energy Value Units
SCF Done: -3697.57085953 Eh
Zero-point correction 1.088069 Eh
Thermal correction to Energy 1.151113 Eh
Thermal correction to Enthalpy 1.152058 Eh
Thermal correction to Gibbs Free Energy 0.988631 Eh
Sum of electronic and zero-point Energies -3696.482790 Eh
Sum of electronic and thermal Energies -3696.419746 Eh
Sum of electronic and thermal Enthalpies -3696.418802 Eh
Sum of electronic and thermal Free Energies -3696.582229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 -2.8787 -0.5178 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.8733 -476.2316 -484.9831 -5.7454 -6.3066 -20.2952

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