GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2625
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H19BO4Pd
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: -1225.29814302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2899 -0.4717 -1.4858 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4141 -161.8297 -150.0738 -11.1377 -1.8219 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1225.29814302 Eh
Zero-point correction 0.335547 Eh
Thermal correction to Energy 0.360053 Eh
Thermal correction to Enthalpy 0.360997 Eh
Thermal correction to Gibbs Free Energy 0.277888 Eh
Sum of electronic and zero-point Energies -1224.962596 Eh
Sum of electronic and thermal Energies -1224.938090 Eh
Sum of electronic and thermal Enthalpies -1224.937146 Eh
Sum of electronic and thermal Free Energies -1225.020255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2899 -0.4717 -1.4858 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4141 -161.8296 -150.0739 -11.1377 -1.8219 1.5368

Report data Creative Commons License
This HTML file Creative Commons License