GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-40-ts-t2-p1 9f-pcpr3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/374
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H41BO4P2Pd
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: -2224.81729390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9250 4.9705 0.0335 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6665 -245.6817 -232.5966 0.1140 3.3809 -1.2169

JOB |

Energies

Energy Value Units
SCF Done: -2224.81729390 Eh
Zero-point correction 0.620784 Eh
Thermal correction to Energy 0.662246 Eh
Thermal correction to Enthalpy 0.663190 Eh
Thermal correction to Gibbs Free Energy 0.546043 Eh
Sum of electronic and zero-point Energies -2224.196509 Eh
Sum of electronic and thermal Energies -2224.155048 Eh
Sum of electronic and thermal Enthalpies -2224.154104 Eh
Sum of electronic and thermal Free Energies -2224.271251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9250 4.9705 0.0335 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6666 -245.6817 -232.5966 0.1140 3.3811 -1.2169

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