GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-opt 3m_cyjohnphos_6cn07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5515
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43BNO5PPd
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: -2281.17151869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2532 4.2915 0.1865 8.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2697 -277.5939 -286.5469 -11.7251 -30.3532 1.9510

JOB |

Energies

Energy Value Units
SCF Done: -2281.17151869 Eh
Zero-point correction 0.703547 Eh
Thermal correction to Energy 0.747114 Eh
Thermal correction to Enthalpy 0.748058 Eh
Thermal correction to Gibbs Free Energy 0.628427 Eh
Sum of electronic and zero-point Energies -2280.467972 Eh
Sum of electronic and thermal Energies -2280.424404 Eh
Sum of electronic and thermal Enthalpies -2280.423460 Eh
Sum of electronic and thermal Free Energies -2280.543092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2532 4.2915 0.1866 8.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2698 -277.5938 -286.5469 -11.7251 -30.3534 1.9510

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