GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-81-hc4 2j-ptbu3-81-hc4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H41PPd
Calculation type: Geometry optimization Minimum
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: -1710.68484062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4609 -4.3019 0.8053 6.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5856 -234.0917 -217.3397 0.3244 -0.4851 4.6069

JOB |

Energies

Energy Value Units
SCF Done: -1710.68484062 Eh
Zero-point correction 0.625100 Eh
Thermal correction to Energy 0.662347 Eh
Thermal correction to Enthalpy 0.663292 Eh
Thermal correction to Gibbs Free Energy 0.555380 Eh
Sum of electronic and zero-point Energies -1710.059741 Eh
Sum of electronic and thermal Energies -1710.022493 Eh
Sum of electronic and thermal Enthalpies -1710.021549 Eh
Sum of electronic and thermal Free Energies -1710.129461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4608 -4.3020 0.8053 6.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5856 -234.0916 -217.3397 0.3243 -0.4851 4.6069

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