GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-opt 3t_tbujohnphos_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H47BNO4PPd
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: -2284.43205496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1019 -0.3216 5.0935 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.4868 -275.5700 -312.1700 8.4002 -28.7511 7.2878

JOB |

Energies

Energy Value Units
SCF Done: -2284.43205496 Eh
Zero-point correction 0.744077 Eh
Thermal correction to Energy 0.791656 Eh
Thermal correction to Enthalpy 0.792600 Eh
Thermal correction to Gibbs Free Energy 0.666079 Eh
Sum of electronic and zero-point Energies -2283.687978 Eh
Sum of electronic and thermal Energies -2283.640399 Eh
Sum of electronic and thermal Enthalpies -2283.639455 Eh
Sum of electronic and thermal Free Energies -2283.765976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1019 -0.3216 5.0934 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.4867 -275.5700 -312.1700 8.4001 -28.7511 7.2878

Report data Creative Commons License
This HTML file Creative Commons License