GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-41-p1-boh3/3m-cyjohnphos-41-p1-boh3-opt 3m-cyjohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H73BO4P2Pd
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: -3385.33334348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6378 7.3203 -0.4623 9.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.7892 -427.6572 -404.7879 -17.1002 1.7385 1.1756

JOB |

Energies

Energy Value Units
SCF Done: -3385.33334348 Eh
Zero-point correction 1.164013 Eh
Thermal correction to Energy 1.229377 Eh
Thermal correction to Enthalpy 1.230321 Eh
Thermal correction to Gibbs Free Energy 1.062326 Eh
Sum of electronic and zero-point Energies -3384.169330 Eh
Sum of electronic and thermal Energies -3384.103966 Eh
Sum of electronic and thermal Enthalpies -3384.103022 Eh
Sum of electronic and thermal Free Energies -3384.271017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6378 7.3203 -0.4623 9.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.7892 -427.6571 -404.7879 -17.1002 1.7385 1.1756

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