GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-opt 3m_cyjohnphos_6cn20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5489
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H40NO2PPd
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: -2029.05694471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8182 1.2592 0.4693 7.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8126 -246.1699 -260.7842 -7.9062 2.0780 -8.4599

JOB |

Energies

Energy Value Units
SCF Done: -2029.05694471 Eh
Zero-point correction 0.647131 Eh
Thermal correction to Energy 0.686551 Eh
Thermal correction to Enthalpy 0.687495 Eh
Thermal correction to Gibbs Free Energy 0.573793 Eh
Sum of electronic and zero-point Energies -2028.409814 Eh
Sum of electronic and thermal Energies -2028.370394 Eh
Sum of electronic and thermal Enthalpies -2028.369450 Eh
Sum of electronic and thermal Free Energies -2028.483152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8182 1.2592 0.4693 7.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8122 -246.1698 -260.7841 -7.9061 2.0779 -8.4599

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