GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-07-ts-c2-c3 2f-pcpt3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1910
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H40BO5PPd
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: -1844.34572079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8438 -4.2184 -0.8766 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9719 -218.2977 -218.0776 -1.4952 -2.8350 0.7503

JOB |

Energies

Energy Value Units
SCF Done: -1844.34572079 Eh
Zero-point correction 0.607392 Eh
Thermal correction to Energy 0.643065 Eh
Thermal correction to Enthalpy 0.644009 Eh
Thermal correction to Gibbs Free Energy 0.540345 Eh
Sum of electronic and zero-point Energies -1843.738329 Eh
Sum of electronic and thermal Energies -1843.702656 Eh
Sum of electronic and thermal Enthalpies -1843.701712 Eh
Sum of electronic and thermal Free Energies -1843.805376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8438 -4.2184 -0.8765 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9723 -218.2977 -218.0777 -1.4951 -2.8352 0.7503

Report data Creative Commons License
This HTML file Creative Commons License