GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-opt unlig-pdoh2-20-ts-int7c-int8c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2645
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H19BO4Pd
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: -1225.31140961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7050 -4.2114 0.9616 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0624 -156.4647 -146.4538 -7.4677 3.4234 4.4771

JOB |

Energies

Energy Value Units
SCF Done: -1225.31140961 Eh
Zero-point correction 0.335643 Eh
Thermal correction to Energy 0.360136 Eh
Thermal correction to Enthalpy 0.361080 Eh
Thermal correction to Gibbs Free Energy 0.278371 Eh
Sum of electronic and zero-point Energies -1224.975767 Eh
Sum of electronic and thermal Energies -1224.951274 Eh
Sum of electronic and thermal Enthalpies -1224.950330 Eh
Sum of electronic and thermal Free Energies -1225.033038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7050 -4.2114 0.9616 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0624 -156.4648 -146.4538 -7.4677 3.4234 4.4771

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