GENERAL INFO

Title: ts4'
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114346
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: -2648.77140216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8369 -3.7108 3.7129 15.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2277 -297.4701 -310.7122 5.8151 -26.2428 -0.7902

JOB |

Energies

Energy Value Units
SCF Done: -2648.77140216 Eh
Zero-point correction 0.872554 Eh
Thermal correction to Energy 0.923218 Eh
Thermal correction to Enthalpy 0.924162 Eh
Thermal correction to Gibbs Free Energy 0.788399 Eh
Sum of electronic and zero-point Energies -2647.898848 Eh
Sum of electronic and thermal Energies -2647.848184 Eh
Sum of electronic and thermal Enthalpies -2647.847240 Eh
Sum of electronic and thermal Free Energies -2647.983004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8369 -3.7107 3.7129 15.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.2276 -297.4701 -310.7123 5.8151 -26.2428 -0.7902

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