GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn04-ts-c1-c2/3m-cyjohnphos-6cn04-ts-c1-c2-opt 3m_cyjohnphos_6cn04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5521
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H41BNO4PPd
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: -2204.81001597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5779 -0.4157 -0.2126 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2162 -258.6345 -294.7323 10.2612 -20.6454 7.0717

JOB |

Energies

Energy Value Units
SCF Done: -2204.81001597 Eh
Zero-point correction 0.675757 Eh
Thermal correction to Energy 0.717957 Eh
Thermal correction to Enthalpy 0.718901 Eh
Thermal correction to Gibbs Free Energy 0.602286 Eh
Sum of electronic and zero-point Energies -2204.134259 Eh
Sum of electronic and thermal Energies -2204.092059 Eh
Sum of electronic and thermal Enthalpies -2204.091115 Eh
Sum of electronic and thermal Free Energies -2204.207730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5780 -0.4158 -0.2125 3.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2164 -258.6346 -294.7322 10.2614 -20.6456 7.0717

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