GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-04-ts-c1-c2/3x-tbubrettphos-04-ts-c1-c2-opt 3x-tbubrettphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3519
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: -2539.86525942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9740 -5.9169 -2.0838 6.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6129 -325.5174 -298.1349 -10.8832 -1.2543 9.1458

JOB |

Energies

Energy Value Units
SCF Done: -2539.86525942 Eh
Zero-point correction 0.910440 Eh
Thermal correction to Energy 0.968308 Eh
Thermal correction to Enthalpy 0.969252 Eh
Thermal correction to Gibbs Free Energy 0.822611 Eh
Sum of electronic and zero-point Energies -2538.954820 Eh
Sum of electronic and thermal Energies -2538.896952 Eh
Sum of electronic and thermal Enthalpies -2538.896008 Eh
Sum of electronic and thermal Free Energies -2539.042649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9740 -5.9170 -2.0837 6.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.6127 -325.5174 -298.1349 -10.8832 -1.2537 9.1458

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