GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-12-ts-rxt-t1 3o-tbubrettphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2267
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.87583805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2835 5.4895 -0.7336 10.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1754 -313.7523 -322.8320 3.5890 4.1342 -10.1611

JOB |

Energies

Energy Value Units
SCF Done: -2539.87583805 Eh
Zero-point correction 0.912944 Eh
Thermal correction to Energy 0.969633 Eh
Thermal correction to Enthalpy 0.970577 Eh
Thermal correction to Gibbs Free Energy 0.827604 Eh
Sum of electronic and zero-point Energies -2538.962895 Eh
Sum of electronic and thermal Energies -2538.906205 Eh
Sum of electronic and thermal Enthalpies -2538.905261 Eh
Sum of electronic and thermal Free Energies -2539.048234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2836 5.4894 -0.7336 10.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1754 -313.7522 -322.8319 3.5889 4.1342 -10.1610

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