GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-opt 3m_cyjohnphos_6ome20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O3PPd
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: -2051.29512491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4100 -0.6394 1.0844 1.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2213 -248.9443 -265.1628 12.2869 -5.2514 -9.0069

JOB |

Energies

Energy Value Units
SCF Done: -2051.29512491 Eh
Zero-point correction 0.679921 Eh
Thermal correction to Energy 0.720097 Eh
Thermal correction to Enthalpy 0.721041 Eh
Thermal correction to Gibbs Free Energy 0.605992 Eh
Sum of electronic and zero-point Energies -2050.615204 Eh
Sum of electronic and thermal Energies -2050.575028 Eh
Sum of electronic and thermal Enthalpies -2050.574084 Eh
Sum of electronic and thermal Free Energies -2050.689133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4100 -0.6395 1.0844 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2213 -248.9442 -265.1628 12.2871 -5.2516 -9.0068

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