GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-35-ts-ya-c1 3d-cyjohnphos-35-ts-ya-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1323
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: -2112.72544456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 -5.0279 -3.1459 6.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4580 -260.8452 -255.6925 -3.8040 1.9355 -10.1322

JOB |

Energies

Energy Value Units
SCF Done: -2112.72544456 Eh
Zero-point correction 0.678346 Eh
Thermal correction to Energy 0.718032 Eh
Thermal correction to Enthalpy 0.718977 Eh
Thermal correction to Gibbs Free Energy 0.608055 Eh
Sum of electronic and zero-point Energies -2112.047098 Eh
Sum of electronic and thermal Energies -2112.007412 Eh
Sum of electronic and thermal Enthalpies -2112.006468 Eh
Sum of electronic and thermal Free Energies -2112.117390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 -5.0279 -3.1459 6.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4579 -260.8452 -255.6925 -3.8040 1.9355 -10.1322

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