GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-01-rxt 3q-adjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.85847612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7576 -1.5844 1.4917 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3755 -297.5131 -307.5991 2.9980 4.1938 -1.9716

JOB |

Energies

Energy Value Units
SCF Done: -2421.85847612 Eh
Zero-point correction 0.820902 Eh
Thermal correction to Energy 0.864632 Eh
Thermal correction to Enthalpy 0.865576 Eh
Thermal correction to Gibbs Free Energy 0.747296 Eh
Sum of electronic and zero-point Energies -2421.037574 Eh
Sum of electronic and thermal Energies -2420.993844 Eh
Sum of electronic and thermal Enthalpies -2420.992900 Eh
Sum of electronic and thermal Free Energies -2421.111180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7576 -1.5844 1.4917 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3755 -297.5129 -307.5991 2.9981 4.1942 -1.9716

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