GENERAL INFO

Title: ts2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114342
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C31H45NO3P2Pd
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: -2299.62466382 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3187 1.2294 2.0600 2.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7383 -211.7503 -233.4787 -14.6561 -3.4905 7.0518

JOB |

Energies

Energy Value Units
SCF Done: -2299.62466382 Eh
Zero-point correction 0.705539 Eh
Thermal correction to Energy 0.747692 Eh
Thermal correction to Enthalpy 0.748636 Eh
Thermal correction to Gibbs Free Energy 0.631824 Eh
Sum of electronic and zero-point Energies -2298.919125 Eh
Sum of electronic and thermal Energies -2298.876972 Eh
Sum of electronic and thermal Enthalpies -2298.876028 Eh
Sum of electronic and thermal Free Energies -2298.992840 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3187 1.2294 2.0600 2.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7383 -211.7503 -233.4787 -14.6561 -3.4905 7.0518

Report data Creative Commons License
This HTML file Creative Commons License