GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-45-p1-h2o/3d-pcpt3-45-p1-h2o-opt 3d-pcpt3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4901
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H64O2P2Pd
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: -2520.09427456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5881 -4.7626 -2.9465 6.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4687 -303.5892 -313.0923 2.1249 3.3334 -2.8164

JOB |

Energies

Energy Value Units
SCF Done: -2520.09427456 Eh
Zero-point correction 0.943784 Eh
Thermal correction to Energy 0.994020 Eh
Thermal correction to Enthalpy 0.994964 Eh
Thermal correction to Gibbs Free Energy 0.859604 Eh
Sum of electronic and zero-point Energies -2519.150491 Eh
Sum of electronic and thermal Energies -2519.100255 Eh
Sum of electronic and thermal Enthalpies -2519.099311 Eh
Sum of electronic and thermal Free Energies -2519.234671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5880 -4.7626 -2.9464 6.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.4684 -303.5891 -313.0923 2.1248 3.3334 -2.8164

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