GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-opt 3m_cyjohnphos_20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5848
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: -1936.98052434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2612 0.7913 -0.6164 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9444 -235.9657 -255.4430 -2.1022 1.4592 -1.8559

JOB |

Energies

Energy Value Units
SCF Done: -1936.98052434 Eh
Zero-point correction 0.648761 Eh
Thermal correction to Energy 0.686232 Eh
Thermal correction to Enthalpy 0.687176 Eh
Thermal correction to Gibbs Free Energy 0.578161 Eh
Sum of electronic and zero-point Energies -1936.331763 Eh
Sum of electronic and thermal Energies -1936.294293 Eh
Sum of electronic and thermal Enthalpies -1936.293348 Eh
Sum of electronic and thermal Free Energies -1936.402363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2612 0.7913 -0.6164 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9444 -235.9657 -255.4430 -2.1022 1.4593 -1.8559

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