GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-07-ts-c2-c3 3o-tbubrettphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2272
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.22637173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6179 1.2036 3.0639 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8418 -323.3045 -311.6429 2.6211 -0.0393 2.1274

JOB |

Energies

Energy Value Units
SCF Done: -2616.22637173 Eh
Zero-point correction 0.937712 Eh
Thermal correction to Energy 0.997122 Eh
Thermal correction to Enthalpy 0.998066 Eh
Thermal correction to Gibbs Free Energy 0.848609 Eh
Sum of electronic and zero-point Energies -2615.288660 Eh
Sum of electronic and thermal Energies -2615.229250 Eh
Sum of electronic and thermal Enthalpies -2615.228306 Eh
Sum of electronic and thermal Free Energies -2615.377763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6179 1.2036 3.0639 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8415 -323.3040 -311.6425 2.6211 -0.0391 2.1274

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