GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-45-p1-h2o 9c-etjohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2113
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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: -2586.62164766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2155 2.1781 -0.9571 4.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7690 -295.8103 -293.4471 3.9308 -3.2433 -1.1685

JOB |

Energies

Energy Value Units
SCF Done: -2586.62164766 Eh
Zero-point correction 0.769362 Eh
Thermal correction to Energy 0.819333 Eh
Thermal correction to Enthalpy 0.820277 Eh
Thermal correction to Gibbs Free Energy 0.685249 Eh
Sum of electronic and zero-point Energies -2585.852285 Eh
Sum of electronic and thermal Energies -2585.802314 Eh
Sum of electronic and thermal Enthalpies -2585.801370 Eh
Sum of electronic and thermal Free Energies -2585.936399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2155 2.1781 -0.9570 4.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7691 -295.8103 -293.4471 3.9308 -3.2434 -1.1685

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