GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-35-ts-ya-c1 3n-tbuxphos-35-ts-ya-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2290
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.25234860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4811 -5.5174 -2.5458 6.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6727 -301.7355 -296.1935 -4.7059 0.0758 1.1002

JOB |

Energies

Energy Value Units
SCF Done: -2311.25234860 Eh
Zero-point correction 0.848127 Eh
Thermal correction to Energy 0.900334 Eh
Thermal correction to Enthalpy 0.901278 Eh
Thermal correction to Gibbs Free Energy 0.766913 Eh
Sum of electronic and zero-point Energies -2310.404222 Eh
Sum of electronic and thermal Energies -2310.352014 Eh
Sum of electronic and thermal Enthalpies -2310.351070 Eh
Sum of electronic and thermal Free Energies -2310.485436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4810 -5.5174 -2.5457 6.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6728 -301.7353 -296.1934 -4.7060 0.0757 1.1004

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