GENERAL INFO

Title: /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-opt 3i-pad3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
Calculation type: Geometry optimization TS
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: -2349.35408487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0824 -0.2240 -5.0227 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2493 -289.8197 -311.2456 0.4385 7.3778 0.2822

JOB |

Energies

Energy Value Units
SCF Done: -2349.35408487 Eh
Zero-point correction 0.879229 Eh
Thermal correction to Energy 0.921131 Eh
Thermal correction to Enthalpy 0.922075 Eh
Thermal correction to Gibbs Free Energy 0.809734 Eh
Sum of electronic and zero-point Energies -2348.474856 Eh
Sum of electronic and thermal Energies -2348.432954 Eh
Sum of electronic and thermal Enthalpies -2348.432010 Eh
Sum of electronic and thermal Free Energies -2348.544351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0824 -0.2240 -5.0227 5.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2493 -289.8197 -311.2456 0.4385 7.3777 0.2821

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