GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-40-ts-t2-p1 3d-cyjohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2501
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H73BO4P2Pd
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: -3385.27945297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 3.1375 -2.4324 4.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.2011 -416.1453 -408.5644 -0.9925 6.6521 3.2382

JOB |

Energies

Energy Value Units
SCF Done: -3385.27945297 Eh
Zero-point correction 1.160252 Eh
Thermal correction to Energy 1.226102 Eh
Thermal correction to Enthalpy 1.227046 Eh
Thermal correction to Gibbs Free Energy 1.058486 Eh
Sum of electronic and zero-point Energies -3384.119201 Eh
Sum of electronic and thermal Energies -3384.053351 Eh
Sum of electronic and thermal Enthalpies -3384.052407 Eh
Sum of electronic and thermal Free Energies -3384.220967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 3.1375 -2.4325 4.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.2007 -416.1452 -408.5644 -0.9927 6.6521 3.2384

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