GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-42-p1 3k-tbujohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2349
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H62OP2Pd
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: -2824.09728387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 3.2312 -3.1849 5.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.0092 -343.7036 -345.7567 -9.1525 -5.4909 3.9575

JOB |

Energies

Energy Value Units
SCF Done: -2824.09728387 Eh
Zero-point correction 0.962822 Eh
Thermal correction to Energy 1.021151 Eh
Thermal correction to Enthalpy 1.022095 Eh
Thermal correction to Gibbs Free Energy 0.874668 Eh
Sum of electronic and zero-point Energies -2823.134462 Eh
Sum of electronic and thermal Energies -2823.076133 Eh
Sum of electronic and thermal Enthalpies -2823.075189 Eh
Sum of electronic and thermal Free Energies -2823.222616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 3.2312 -3.1849 5.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.0092 -343.7037 -345.7566 -9.1526 -5.4908 3.9574

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