GENERAL INFO

Title: /3c-pipr3/3c-pipr3-42-p1/3c-pipr3-42-p1-opt 3c-pipr3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H50OP2Pd
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: -1980.16399518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1706 -4.2486 0.5566 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8388 -231.2213 -224.8381 -2.3238 -0.1646 0.2740

JOB |

Energies

Energy Value Units
SCF Done: -1980.16399518 Eh
Zero-point correction 0.702365 Eh
Thermal correction to Energy 0.744977 Eh
Thermal correction to Enthalpy 0.745921 Eh
Thermal correction to Gibbs Free Energy 0.630246 Eh
Sum of electronic and zero-point Energies -1979.461630 Eh
Sum of electronic and thermal Energies -1979.419018 Eh
Sum of electronic and thermal Enthalpies -1979.418074 Eh
Sum of electronic and thermal Free Energies -1979.533749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1706 -4.2486 0.5566 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8388 -231.2213 -224.8381 -2.3238 -0.1647 0.2740

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