GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-10-ts-c3-c4/9c-etjohnphos-10-ts-c3-c4-opt 9c-etjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3093
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H29O2PPd
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: -1625.49793988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9402 3.7616 -1.3654 4.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0151 -194.6091 -188.4599 1.3064 -5.8038 1.8609

JOB |

Energies

Energy Value Units
SCF Done: -1625.49793988 Eh
Zero-point correction 0.464822 Eh
Thermal correction to Energy 0.495967 Eh
Thermal correction to Enthalpy 0.496912 Eh
Thermal correction to Gibbs Free Energy 0.402552 Eh
Sum of electronic and zero-point Energies -1625.033118 Eh
Sum of electronic and thermal Energies -1625.001973 Eh
Sum of electronic and thermal Enthalpies -1625.001028 Eh
Sum of electronic and thermal Free Energies -1625.095388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9402 3.7617 -1.3654 4.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0153 -194.6092 -188.4599 1.3063 -5.8037 1.8610

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