GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-21-t4 3p-me4tbuxphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2215
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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: -2292.45539841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2862 -0.7150 -0.4995 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4261 -294.8860 -315.6040 -3.2792 2.7829 -5.7488

JOB |

Energies

Energy Value Units
SCF Done: -2292.45539841 Eh
Zero-point correction 0.932983 Eh
Thermal correction to Energy 0.988448 Eh
Thermal correction to Enthalpy 0.989392 Eh
Thermal correction to Gibbs Free Energy 0.848734 Eh
Sum of electronic and zero-point Energies -2291.522415 Eh
Sum of electronic and thermal Energies -2291.466951 Eh
Sum of electronic and thermal Enthalpies -2291.466006 Eh
Sum of electronic and thermal Free Energies -2291.606664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2862 -0.7150 -0.4994 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4264 -294.8863 -315.6041 -3.2793 2.7828 -5.7489

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