GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-04-ts-c1-c2/3m-cyjohnphos-04-ts-c1-c2-opt 3m-cyjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.73280275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.7490 -4.5299 4.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4486 -250.6576 -260.3466 1.3321 10.3552 -0.8447

JOB |

Energies

Energy Value Units
SCF Done: -2112.73280275 Eh
Zero-point correction 0.677215 Eh
Thermal correction to Energy 0.717510 Eh
Thermal correction to Enthalpy 0.718454 Eh
Thermal correction to Gibbs Free Energy 0.606452 Eh
Sum of electronic and zero-point Energies -2112.055588 Eh
Sum of electronic and thermal Energies -2112.015293 Eh
Sum of electronic and thermal Enthalpies -2112.014349 Eh
Sum of electronic and thermal Free Energies -2112.126350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.7491 -4.5299 4.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4484 -250.6576 -260.3463 1.3318 10.3554 -0.8448

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