GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-40-ts-t2-p1/9d-mejohnphos-40-ts-t2-p1-opt 9d-mejohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3007
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H41BO4P2Pd
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: -2605.37305321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 3.8848 -2.6020 4.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5212 -291.4068 -280.9505 -3.1799 6.0909 6.3653

JOB |

Energies

Energy Value Units
SCF Done: -2605.37305321 Eh
Zero-point correction 0.678425 Eh
Thermal correction to Energy 0.727051 Eh
Thermal correction to Enthalpy 0.727995 Eh
Thermal correction to Gibbs Free Energy 0.590693 Eh
Sum of electronic and zero-point Energies -2604.694628 Eh
Sum of electronic and thermal Energies -2604.646002 Eh
Sum of electronic and thermal Enthalpies -2604.645058 Eh
Sum of electronic and thermal Free Energies -2604.782361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9967 3.8847 -2.6020 4.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5210 -291.4066 -280.9506 -3.1797 6.0910 6.3652

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