GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-40-ts-t2-p1/9b-cptjohnphos-40-ts-t2-p1-opt 9b-cptjohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3127
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
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: -3228.30784629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 5.3468 -3.0973 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5185 -390.4448 -387.3725 -7.1794 2.4543 8.1428

JOB |

Energies

Energy Value Units
SCF Done: -3228.30784629 Eh
Zero-point correction 1.046491 Eh
Thermal correction to Energy 1.108468 Eh
Thermal correction to Enthalpy 1.109413 Eh
Thermal correction to Gibbs Free Energy 0.948089 Eh
Sum of electronic and zero-point Energies -3227.261355 Eh
Sum of electronic and thermal Energies -3227.199378 Eh
Sum of electronic and thermal Enthalpies -3227.198434 Eh
Sum of electronic and thermal Free Energies -3227.359758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 5.3468 -3.0974 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5182 -390.4445 -387.3724 -7.1794 2.4546 8.1429

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