GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-opt unlig-pdoh2-14-ts-int5c-int6c-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2657
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
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: -1401.06970900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2936 0.3102 0.7154 0.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5686 -163.1833 -165.2891 -7.7837 6.8872 -4.0329

JOB |

Energies

Energy Value Units
SCF Done: -1401.06970900 Eh
Zero-point correction 0.363186 Eh
Thermal correction to Energy 0.390887 Eh
Thermal correction to Enthalpy 0.391831 Eh
Thermal correction to Gibbs Free Energy 0.303736 Eh
Sum of electronic and zero-point Energies -1400.706523 Eh
Sum of electronic and thermal Energies -1400.678822 Eh
Sum of electronic and thermal Enthalpies -1400.677878 Eh
Sum of electronic and thermal Free Energies -1400.765973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2936 0.3102 0.7154 0.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5683 -163.1830 -165.2890 -7.7837 6.8872 -4.0331

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