GENERAL INFO

Title: /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-opt 3e-pcy3-39-t2-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4845
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H77BO4P2Pd
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: -2931.26451747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0389 3.7160 -1.6271 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.9727 -368.5685 -356.5845 -6.5811 0.3874 0.4731

JOB |

Energies

Energy Value Units
SCF Done: -2931.26451747 Eh
Zero-point correction 1.136751 Eh
Thermal correction to Energy 1.195939 Eh
Thermal correction to Enthalpy 1.196883 Eh
Thermal correction to Gibbs Free Energy 1.041110 Eh
Sum of electronic and zero-point Energies -2930.127766 Eh
Sum of electronic and thermal Energies -2930.068579 Eh
Sum of electronic and thermal Enthalpies -2930.067634 Eh
Sum of electronic and thermal Free Energies -2930.223408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0389 3.7160 -1.6271 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.9728 -368.5685 -356.5845 -6.5811 0.3874 0.4732

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