GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-opt 9a-cbujohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3225
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.72469228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 0.5661 -4.6022 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8079 -224.3527 -232.7175 1.7956 9.9699 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -1955.72469228 Eh
Zero-point correction 0.561247 Eh
Thermal correction to Energy 0.598343 Eh
Thermal correction to Enthalpy 0.599287 Eh
Thermal correction to Gibbs Free Energy 0.492436 Eh
Sum of electronic and zero-point Energies -1955.163445 Eh
Sum of electronic and thermal Energies -1955.126349 Eh
Sum of electronic and thermal Enthalpies -1955.125405 Eh
Sum of electronic and thermal Free Energies -1955.232257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 0.5661 -4.6022 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8079 -224.3527 -232.7175 1.7956 9.9699 -0.2402

Report data Creative Commons License
This HTML file Creative Commons License