GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-45-p1-h2o/3m-cyjohnphos-45-p1-h2o-opt 3m-cyjohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4241
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H72O2P2Pd
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: -3209.56969702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5430 5.0718 0.9308 6.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8694 -404.0736 -390.2614 -3.5703 -6.2264 -4.4357

JOB |

Energies

Energy Value Units
SCF Done: -3209.56969702 Eh
Zero-point correction 1.137053 Eh
Thermal correction to Energy 1.200114 Eh
Thermal correction to Enthalpy 1.201058 Eh
Thermal correction to Gibbs Free Energy 1.038374 Eh
Sum of electronic and zero-point Energies -3208.432644 Eh
Sum of electronic and thermal Energies -3208.369583 Eh
Sum of electronic and thermal Enthalpies -3208.368639 Eh
Sum of electronic and thermal Free Energies -3208.531323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5430 5.0718 0.9308 6.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8692 -404.0733 -390.2615 -3.5706 -6.2263 -4.4356

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