GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-11-c4 3p-me4tbuxphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2225
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: -2292.42293723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8164 -1.0805 -4.6378 4.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3961 -292.1677 -320.8394 -0.7842 10.3350 -2.2382

JOB |

Energies

Energy Value Units
SCF Done: -2292.42293723 Eh
Zero-point correction 0.932257 Eh
Thermal correction to Energy 0.988231 Eh
Thermal correction to Enthalpy 0.989175 Eh
Thermal correction to Gibbs Free Energy 0.845550 Eh
Sum of electronic and zero-point Energies -2291.490680 Eh
Sum of electronic and thermal Energies -2291.434706 Eh
Sum of electronic and thermal Enthalpies -2291.433762 Eh
Sum of electronic and thermal Free Energies -2291.577387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8164 -1.0805 -4.6377 4.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3959 -292.1676 -320.8391 -0.7843 10.3350 -2.2382

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