GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome10-ts-c3-c4/3m-cyjohnphos-6ome10-ts-c3-c4-opt 3m_cyjohnphos_6ome10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5435
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: -2051.30060346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0421 4.1993 -3.2724 5.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9177 -259.4715 -256.2208 5.2469 -5.0825 10.2046

JOB |

Energies

Energy Value Units
SCF Done: -2051.30060346 Eh
Zero-point correction 0.680638 Eh
Thermal correction to Energy 0.720466 Eh
Thermal correction to Enthalpy 0.721410 Eh
Thermal correction to Gibbs Free Energy 0.609335 Eh
Sum of electronic and zero-point Energies -2050.619965 Eh
Sum of electronic and thermal Energies -2050.580137 Eh
Sum of electronic and thermal Enthalpies -2050.579193 Eh
Sum of electronic and thermal Free Energies -2050.691269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0421 4.1993 -3.2723 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9179 -259.4716 -256.2209 5.2469 -5.0824 10.2046

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