GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-30-ts-t2-xb/3w-tbuxphos-30-ts-t2-xb-opt 3w-tbuxphos-30-ts-t2-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3599
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: -2311.27263435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0406 3.2881 -0.5817 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8018 -302.2050 -295.7023 2.9492 3.2019 -4.1685

JOB |

Energies

Energy Value Units
SCF Done: -2311.27263435 Eh
Zero-point correction 0.848532 Eh
Thermal correction to Energy 0.901176 Eh
Thermal correction to Enthalpy 0.902120 Eh
Thermal correction to Gibbs Free Energy 0.765315 Eh
Sum of electronic and zero-point Energies -2310.424102 Eh
Sum of electronic and thermal Energies -2310.371458 Eh
Sum of electronic and thermal Enthalpies -2310.370514 Eh
Sum of electronic and thermal Free Energies -2310.507319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0406 3.2881 -0.5817 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8017 -302.2050 -295.7023 2.9493 3.2019 -4.1685

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