GENERAL INFO

Title: ts5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114347
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: -2648.75801932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8058 4.5730 -1.9423 15.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7607 -292.2463 -297.7711 -23.8021 15.0998 0.6329

JOB |

Energies

Energy Value Units
SCF Done: -2648.75801932 Eh
Zero-point correction 0.873704 Eh
Thermal correction to Energy 0.923900 Eh
Thermal correction to Enthalpy 0.924844 Eh
Thermal correction to Gibbs Free Energy 0.789333 Eh
Sum of electronic and zero-point Energies -2647.884315 Eh
Sum of electronic and thermal Energies -2647.834119 Eh
Sum of electronic and thermal Enthalpies -2647.833175 Eh
Sum of electronic and thermal Free Energies -2647.968687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8058 4.5730 -1.9423 15.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7608 -292.2463 -297.7710 -23.8021 15.0999 0.6328

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