GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-40-ts-t2-p1/3d-pcpt3-40-ts-t2-p1-opt 3d-pcpt3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H65BO4P2Pd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -2695.79282013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 2.6561 -3.2350 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6514 -321.2830 -317.8125 1.9558 2.1511 3.1125

JOB |

Energies

Energy Value Units
SCF Done: -2695.79282013 Eh
Zero-point correction 0.966391 Eh
Thermal correction to Energy 1.019574 Eh
Thermal correction to Enthalpy 1.020518 Eh
Thermal correction to Gibbs Free Energy 0.877923 Eh
Sum of electronic and zero-point Energies -2694.826429 Eh
Sum of electronic and thermal Energies -2694.773246 Eh
Sum of electronic and thermal Enthalpies -2694.772302 Eh
Sum of electronic and thermal Free Energies -2694.914897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 2.6561 -3.2350 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.6512 -321.2829 -317.8124 1.9558 2.1511 3.1125

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