GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-opt 3m_cyjohnphos_6cn10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5509
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: -2029.05973716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5097 2.3716 0.6029 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6573 -255.6272 -275.0669 -6.4650 30.5988 19.2057

JOB |

Energies

Energy Value Units
SCF Done: -2029.05973716 Eh
Zero-point correction 0.647864 Eh
Thermal correction to Energy 0.686952 Eh
Thermal correction to Enthalpy 0.687896 Eh
Thermal correction to Gibbs Free Energy 0.577034 Eh
Sum of electronic and zero-point Energies -2028.411873 Eh
Sum of electronic and thermal Energies -2028.372785 Eh
Sum of electronic and thermal Enthalpies -2028.371841 Eh
Sum of electronic and thermal Free Energies -2028.482703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5097 2.3716 0.6029 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6575 -255.6273 -275.0672 -6.4652 30.5990 19.2059

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