GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne02-ts-ecrxt-ec1/3t-tbujohnphos-6cne02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5335
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: -2284.41932917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5085 -5.5248 3.1342 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3467 -320.3148 -276.4869 20.7991 1.2369 4.7361

JOB |

Energies

Energy Value Units
SCF Done: -2284.41932917 Eh
Zero-point correction 0.744145 Eh
Thermal correction to Energy 0.791823 Eh
Thermal correction to Enthalpy 0.792767 Eh
Thermal correction to Gibbs Free Energy 0.667024 Eh
Sum of electronic and zero-point Energies -2283.675184 Eh
Sum of electronic and thermal Energies -2283.627507 Eh
Sum of electronic and thermal Enthalpies -2283.626562 Eh
Sum of electronic and thermal Free Energies -2283.752305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5085 -5.5248 3.1342 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3469 -320.3149 -276.4871 20.7992 1.2369 4.7361

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