GENERAL INFO

Title: ts3‘
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114344
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: -2648.63361084 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3767 0.4183 3.4088 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7099 -262.5930 -275.7064 -18.0096 -10.7010 -4.9636

JOB |

Energies

Energy Value Units
SCF Done: -2648.63361084 Eh
Zero-point correction 0.870660 Eh
Thermal correction to Energy 0.922477 Eh
Thermal correction to Enthalpy 0.923421 Eh
Thermal correction to Gibbs Free Energy 0.785006 Eh
Sum of electronic and zero-point Energies -2647.762951 Eh
Sum of electronic and thermal Energies -2647.711134 Eh
Sum of electronic and thermal Enthalpies -2647.710190 Eh
Sum of electronic and thermal Free Energies -2647.848605 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3767 0.4183 3.4088 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7098 -262.5929 -275.7063 -18.0097 -10.7010 -4.9636

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