GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-40-ts-t2-p1 3a-iprjohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2521
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H57BO4P2Pd
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: -2919.22482872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2159 2.4412 -2.8777 4.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.2081 -341.5469 -339.4423 0.2449 4.5548 -0.2528

JOB |

Energies

Energy Value Units
SCF Done: -2919.22482872 Eh
Zero-point correction 0.901910 Eh
Thermal correction to Energy 0.960704 Eh
Thermal correction to Enthalpy 0.961648 Eh
Thermal correction to Gibbs Free Energy 0.808942 Eh
Sum of electronic and zero-point Energies -2918.322918 Eh
Sum of electronic and thermal Energies -2918.264125 Eh
Sum of electronic and thermal Enthalpies -2918.263181 Eh
Sum of electronic and thermal Free Energies -2918.415887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2159 2.4411 -2.8777 4.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.2080 -341.5470 -339.4423 0.2450 4.5548 -0.2528

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