GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-opt 3d-pcpt3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4903
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H64O2P2Pd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -2520.04347677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1964 3.3590 -2.2085 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5087 -306.3445 -306.8373 0.5171 3.6072 2.4258

JOB |

Energies

Energy Value Units
SCF Done: -2520.04347677 Eh
Zero-point correction 0.940803 Eh
Thermal correction to Energy 0.991194 Eh
Thermal correction to Enthalpy 0.992138 Eh
Thermal correction to Gibbs Free Energy 0.854564 Eh
Sum of electronic and zero-point Energies -2519.102674 Eh
Sum of electronic and thermal Energies -2519.052283 Eh
Sum of electronic and thermal Enthalpies -2519.051339 Eh
Sum of electronic and thermal Free Energies -2519.188913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1964 3.3590 -2.2085 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5085 -306.3445 -306.8373 0.5170 3.6074 2.4258

Report data Creative Commons License
This HTML file Creative Commons License