GENERAL INFO

Title: /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-opt 3i-pad3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4555
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: -2349.35876333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2205 -4.6276 3.3888 5.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2543 -311.4520 -301.2103 9.0109 -3.6003 8.3018

JOB |

Energies

Energy Value Units
SCF Done: -2349.35876333 Eh
Zero-point correction 0.879990 Eh
Thermal correction to Energy 0.921664 Eh
Thermal correction to Enthalpy 0.922608 Eh
Thermal correction to Gibbs Free Energy 0.810964 Eh
Sum of electronic and zero-point Energies -2348.478773 Eh
Sum of electronic and thermal Energies -2348.437100 Eh
Sum of electronic and thermal Enthalpies -2348.436155 Eh
Sum of electronic and thermal Free Energies -2348.547799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2205 -4.6276 3.3888 5.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2541 -311.4522 -301.2103 9.0110 -3.6005 8.3018

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