GENERAL INFO

Title: /2e-pipr3/2e-pipr3-04-ts-c1-c2 2e-pipr3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.17857538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 5.0792 -1.1145 5.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6951 -180.7592 -168.9452 0.2762 -3.2320 -0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1536.17857538 Eh
Zero-point correction 0.471688 Eh
Thermal correction to Energy 0.503438 Eh
Thermal correction to Enthalpy 0.504383 Eh
Thermal correction to Gibbs Free Energy 0.411628 Eh
Sum of electronic and zero-point Energies -1535.706887 Eh
Sum of electronic and thermal Energies -1535.675137 Eh
Sum of electronic and thermal Enthalpies -1535.674193 Eh
Sum of electronic and thermal Free Energies -1535.766948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 5.0793 -1.1145 5.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6951 -180.7592 -168.9452 0.2762 -3.2320 -0.2252

Report data Creative Commons License
This HTML file Creative Commons License