GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/170
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H20B2O6Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1401.03947942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1171 -1.8226 0.2468 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5517 -181.3054 -176.3561 9.2509 -1.9727 14.0660

JOB |

Energies

Energy Value Units
SCF Done: -1401.03947942 Eh
Zero-point correction 0.364351 Eh
Thermal correction to Energy 0.390931 Eh
Thermal correction to Enthalpy 0.391875 Eh
Thermal correction to Gibbs Free Energy 0.307827 Eh
Sum of electronic and zero-point Energies -1400.675129 Eh
Sum of electronic and thermal Energies -1400.648548 Eh
Sum of electronic and thermal Enthalpies -1400.647604 Eh
Sum of electronic and thermal Free Energies -1400.731652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1171 -1.8226 0.2469 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5518 -181.3054 -176.3561 9.2510 -1.9727 14.0660

JOB |

Energies

Energy Value Units
SCF Done: -1401.03933527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 -2.4039 1.0358 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1929 -176.3785 -178.4669 9.6922 -1.3290 14.3496

JOB |

Energies

Energy Value Units
SCF Done: -1401.03933527 Eh
Zero-point correction 0.364231 Eh
Thermal correction to Energy 0.390977 Eh
Thermal correction to Enthalpy 0.391921 Eh
Thermal correction to Gibbs Free Energy 0.307882 Eh
Sum of electronic and zero-point Energies -1400.675104 Eh
Sum of electronic and thermal Energies -1400.648359 Eh
Sum of electronic and thermal Enthalpies -1400.647414 Eh
Sum of electronic and thermal Free Energies -1400.731453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 -2.4039 1.0358 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1929 -176.3784 -178.4669 9.6921 -1.3289 14.3496

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