GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-56-oh-ref 3k-tbujohnphos-56-oh-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/998
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H30O3PPd
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1473.02803896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 -5.0786 -7.3501 8.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7355 -202.0823 -205.9507 1.1586 -3.5396 -9.3312

JOB |

Energies

Energy Value Units
SCF Done: -1473.02803896 Eh
Zero-point correction 0.445052 Eh
Thermal correction to Energy 0.474667 Eh
Thermal correction to Enthalpy 0.475611 Eh
Thermal correction to Gibbs Free Energy 0.388492 Eh
Sum of electronic and zero-point Energies -1472.582987 Eh
Sum of electronic and thermal Energies -1472.553372 Eh
Sum of electronic and thermal Enthalpies -1472.552428 Eh
Sum of electronic and thermal Free Energies -1472.639547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 -5.0786 -7.3501 8.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7355 -202.0822 -205.9507 1.1586 -3.5396 -9.3311

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