GENERAL INFO

Title: /3e-pcy3/3e-pcy3-46-ub-ref/3e-pcy3-46-ub-ref-opt 3e-pcy3-46-ub-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4831
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H70O4P2Pd2
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: -2649.74485588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 -3.8468 3.8729 5.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7029 -321.6046 -320.5993 0.3742 -0.1667 4.6203

JOB |

Energies

Energy Value Units
SCF Done: -2649.74485588 Eh
Zero-point correction 0.997265 Eh
Thermal correction to Energy 1.049720 Eh
Thermal correction to Enthalpy 1.050664 Eh
Thermal correction to Gibbs Free Energy 0.910613 Eh
Sum of electronic and zero-point Energies -2648.747591 Eh
Sum of electronic and thermal Energies -2648.695136 Eh
Sum of electronic and thermal Enthalpies -2648.694192 Eh
Sum of electronic and thermal Free Energies -2648.834243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 -3.8468 3.8729 5.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.7029 -321.6046 -320.5992 0.3742 -0.1667 4.6202

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