GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2/9b-cptjohnphos-14-ts-t1-t2-opt 9b-cptjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3145
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H38BO4PPd
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: -2034.24691164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8560 -1.5514 0.9439 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6733 -245.1789 -249.6649 1.8382 -7.7129 12.5452

JOB |

Energies

Energy Value Units
SCF Done: -2034.24691164 Eh
Zero-point correction 0.619600 Eh
Thermal correction to Energy 0.658505 Eh
Thermal correction to Enthalpy 0.659449 Eh
Thermal correction to Gibbs Free Energy 0.547553 Eh
Sum of electronic and zero-point Energies -2033.627312 Eh
Sum of electronic and thermal Energies -2033.588406 Eh
Sum of electronic and thermal Enthalpies -2033.587462 Eh
Sum of electronic and thermal Free Energies -2033.699358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8560 -1.5514 0.9439 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6731 -245.1787 -249.6647 1.8380 -7.7129 12.5453

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