GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-14-ts-t1-t2/3w-tbuxphos-14-ts-t1-t2-opt 3w-tbuxphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3629
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: -2311.26439345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2724 0.1283 -1.1796 3.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1551 -294.9054 -305.5481 -1.3276 8.3372 -8.3031

JOB |

Energies

Energy Value Units
SCF Done: -2311.26439345 Eh
Zero-point correction 0.847743 Eh
Thermal correction to Energy 0.900089 Eh
Thermal correction to Enthalpy 0.901033 Eh
Thermal correction to Gibbs Free Energy 0.766322 Eh
Sum of electronic and zero-point Energies -2310.416650 Eh
Sum of electronic and thermal Energies -2310.364304 Eh
Sum of electronic and thermal Enthalpies -2310.363360 Eh
Sum of electronic and thermal Free Energies -2310.498071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2724 0.1283 -1.1796 3.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1545 -294.9054 -305.5479 -1.3278 8.3374 -8.3031

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