GENERAL INFO

Title: /2e-pipr3/2e-pipr3-45-p1-h2o 2e-pipr3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H52O2P2Pd
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: -2056.46899238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3252 2.7432 -1.7490 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8349 -230.6076 -231.8387 0.8893 4.7501 -1.5504

JOB |

Energies

Energy Value Units
SCF Done: -2056.46899238 Eh
Zero-point correction 0.726579 Eh
Thermal correction to Energy 0.772006 Eh
Thermal correction to Enthalpy 0.772950 Eh
Thermal correction to Gibbs Free Energy 0.651196 Eh
Sum of electronic and zero-point Energies -2055.742413 Eh
Sum of electronic and thermal Energies -2055.696986 Eh
Sum of electronic and thermal Enthalpies -2055.696042 Eh
Sum of electronic and thermal Free Energies -2055.817796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3251 2.7432 -1.7491 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8348 -230.6075 -231.8387 0.8893 4.7501 -1.5504

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