GENERAL INFO

Title: ts3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114343
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2648.63367589 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6261 -0.3836 3.0027 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8509 -263.1723 -268.2842 -15.0729 -10.2014 1.8038

JOB |

Energies

Energy Value Units
SCF Done: -2648.63367589 Eh
Zero-point correction 0.871361 Eh
Thermal correction to Energy 0.922813 Eh
Thermal correction to Enthalpy 0.923757 Eh
Thermal correction to Gibbs Free Energy 0.786255 Eh
Sum of electronic and zero-point Energies -2647.762315 Eh
Sum of electronic and thermal Energies -2647.710863 Eh
Sum of electronic and thermal Enthalpies -2647.709919 Eh
Sum of electronic and thermal Free Energies -2647.847421 Eh

Spin

S^2

S**2 before annihilation = 0.7658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6261 -0.3836 3.0027 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8510 -263.1723 -268.2843 -15.0729 -10.2014 1.8038

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