GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3 9d-mejohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/517
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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: -1799.14088095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 -4.3350 -2.3848 4.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9335 -203.0655 -201.7259 6.3143 -3.2381 -0.3312

JOB |

Energies

Energy Value Units
SCF Done: -1799.14088095 Eh
Zero-point correction 0.464045 Eh
Thermal correction to Energy 0.497084 Eh
Thermal correction to Enthalpy 0.498029 Eh
Thermal correction to Gibbs Free Energy 0.400179 Eh
Sum of electronic and zero-point Energies -1798.676836 Eh
Sum of electronic and thermal Energies -1798.643796 Eh
Sum of electronic and thermal Enthalpies -1798.642852 Eh
Sum of electronic and thermal Free Energies -1798.740702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2081 -4.3351 -2.3848 4.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9332 -203.0656 -201.7258 6.3141 -3.2379 -0.3311

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