GENERAL INFO

Title: /3e-pcy3/3e-pcy3-42-p1/3e-pcy3-42-p1-opt 3e-pcy3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4839
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H74OP2Pd
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: -2679.23655698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4120 4.0976 -2.8224 5.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4661 -337.7373 -335.2504 2.8322 -0.9661 0.9492

JOB |

Energies

Energy Value Units
SCF Done: -2679.23655698 Eh
Zero-point correction 1.090183 Eh
Thermal correction to Energy 1.143380 Eh
Thermal correction to Enthalpy 1.144324 Eh
Thermal correction to Gibbs Free Energy 1.003508 Eh
Sum of electronic and zero-point Energies -2678.146374 Eh
Sum of electronic and thermal Energies -2678.093177 Eh
Sum of electronic and thermal Enthalpies -2678.092233 Eh
Sum of electronic and thermal Free Energies -2678.233049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4120 4.0976 -2.8225 5.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4661 -337.7373 -335.2504 2.8322 -0.9663 0.9492

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