GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m_cyjohnphos_12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5529
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.72946083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6839 -1.8146 2.4457 6.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0536 -246.8570 -259.6274 -4.9171 1.2693 1.8176

JOB |

Energies

Energy Value Units
SCF Done: -2112.72946083 Eh
Zero-point correction 0.677430 Eh
Thermal correction to Energy 0.717774 Eh
Thermal correction to Enthalpy 0.718718 Eh
Thermal correction to Gibbs Free Energy 0.605507 Eh
Sum of electronic and zero-point Energies -2112.052030 Eh
Sum of electronic and thermal Energies -2112.011687 Eh
Sum of electronic and thermal Enthalpies -2112.010742 Eh
Sum of electronic and thermal Free Energies -2112.123954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6839 -1.8146 2.4457 6.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0533 -246.8569 -259.6274 -4.9173 1.2693 1.8177

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