GENERAL INFO

Title: /3e-pcy3/3e-pcy3-03-c1/3e-pcy3-03-c1-opt 3e-pcy3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4891
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.71928873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9843 4.3750 -4.8638 6.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9727 -228.7578 -226.4158 -4.8368 5.7710 6.2244

JOB |

Energies

Energy Value Units
SCF Done: -1885.71928873 Eh
Zero-point correction 0.666583 Eh
Thermal correction to Energy 0.703992 Eh
Thermal correction to Enthalpy 0.704936 Eh
Thermal correction to Gibbs Free Energy 0.598857 Eh
Sum of electronic and zero-point Energies -1885.052705 Eh
Sum of electronic and thermal Energies -1885.015297 Eh
Sum of electronic and thermal Enthalpies -1885.014352 Eh
Sum of electronic and thermal Free Energies -1885.120431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9843 4.3750 -4.8638 6.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9728 -228.7578 -226.4158 -4.8368 5.7709 6.2245

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