GENERAL INFO

Title: ts6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114348
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: -2648.73225495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9488 5.8142 4.3625 11.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7114 -302.8149 -290.9095 5.7493 24.4336 -4.3718

JOB |

Energies

Energy Value Units
SCF Done: -2648.73225495 Eh
Zero-point correction 0.870400 Eh
Thermal correction to Energy 0.921368 Eh
Thermal correction to Enthalpy 0.922313 Eh
Thermal correction to Gibbs Free Energy 0.785891 Eh
Sum of electronic and zero-point Energies -2647.861855 Eh
Sum of electronic and thermal Energies -2647.810886 Eh
Sum of electronic and thermal Enthalpies -2647.809942 Eh
Sum of electronic and thermal Free Energies -2647.946364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9488 5.8142 4.3625 11.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7114 -302.8149 -290.9095 5.7493 24.4337 -4.3718

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