GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-opt 3m-cyjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H41O2PPd
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: -1936.97966375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0472 0.4518 0.1686 2.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9033 -238.6637 -253.9291 1.3178 3.3408 -7.7379

JOB |

Energies

Energy Value Units
SCF Done: -1936.97966375 Eh
Zero-point correction 0.648624 Eh
Thermal correction to Energy 0.686103 Eh
Thermal correction to Enthalpy 0.687047 Eh
Thermal correction to Gibbs Free Energy 0.578130 Eh
Sum of electronic and zero-point Energies -1936.331040 Eh
Sum of electronic and thermal Energies -1936.293561 Eh
Sum of electronic and thermal Enthalpies -1936.292616 Eh
Sum of electronic and thermal Free Energies -1936.401534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0472 0.4519 0.1686 2.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9036 -238.6638 -253.9292 1.3176 3.3408 -7.7378

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