GENERAL INFO

Title: ts8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114350
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -2648.74596456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6674 -2.5147 0.0348 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3604 -299.7095 -290.6290 -11.8814 -13.6225 0.3151

JOB |

Energies

Energy Value Units
SCF Done: -2648.74596456 Eh
Zero-point correction 0.872284 Eh
Thermal correction to Energy 0.922696 Eh
Thermal correction to Enthalpy 0.923640 Eh
Thermal correction to Gibbs Free Energy 0.789567 Eh
Sum of electronic and zero-point Energies -2647.873681 Eh
Sum of electronic and thermal Energies -2647.823269 Eh
Sum of electronic and thermal Enthalpies -2647.822325 Eh
Sum of electronic and thermal Free Energies -2647.956397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6674 -2.5147 0.0348 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3604 -299.7095 -290.6290 -11.8814 -13.6225 0.3151

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