GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-00-lpdoh2 3p-me4tbuxphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2236
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C66H110O4P2Pd2
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: -3814.67056538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6841 1.6285 1.0226 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.7300 -512.6197 -493.1945 5.8587 -9.6080 -12.4179

JOB |

Energies

Energy Value Units
SCF Done: -3814.67056538 Eh
Zero-point correction 1.579979 Eh
Thermal correction to Energy 1.674112 Eh
Thermal correction to Enthalpy 1.675056 Eh
Thermal correction to Gibbs Free Energy 1.457121 Eh
Sum of electronic and zero-point Energies -3813.090587 Eh
Sum of electronic and thermal Energies -3812.996454 Eh
Sum of electronic and thermal Enthalpies -3812.995510 Eh
Sum of electronic and thermal Free Energies -3813.213444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6841 1.6285 1.0227 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.7302 -512.6198 -493.1946 5.8588 -9.6078 -12.4178

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