GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-10-ts-c3-c4 3q-adjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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: -2246.08637751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4198 3.7902 -2.8435 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3048 -298.1540 -284.5523 4.0321 -0.8342 8.8111

JOB |

Energies

Energy Value Units
SCF Done: -2246.08637751 Eh
Zero-point correction 0.791398 Eh
Thermal correction to Energy 0.831704 Eh
Thermal correction to Enthalpy 0.832649 Eh
Thermal correction to Gibbs Free Energy 0.721610 Eh
Sum of electronic and zero-point Energies -2245.294980 Eh
Sum of electronic and thermal Energies -2245.254673 Eh
Sum of electronic and thermal Enthalpies -2245.253729 Eh
Sum of electronic and thermal Free Energies -2245.364768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4198 3.7902 -2.8435 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3048 -298.1543 -284.5529 4.0320 -0.8338 8.8111

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