GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1 unlig-pdoh2-02-ts-rxt-int1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/174
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: -1401.02058140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9273 -1.2125 0.8049 1.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8771 -198.5876 -165.6877 1.1841 5.1285 -3.0555

JOB |

Energies

Energy Value Units
SCF Done: -1401.02058140 Eh
Zero-point correction 0.364299 Eh
Thermal correction to Energy 0.390764 Eh
Thermal correction to Enthalpy 0.391708 Eh
Thermal correction to Gibbs Free Energy 0.307950 Eh
Sum of electronic and zero-point Energies -1400.656282 Eh
Sum of electronic and thermal Energies -1400.629818 Eh
Sum of electronic and thermal Enthalpies -1400.628873 Eh
Sum of electronic and thermal Free Energies -1400.712631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9273 -1.2125 0.8049 1.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8772 -198.5876 -165.6877 1.1841 5.1285 -3.0555

JOB |

Energies

Energy Value Units
SCF Done: -1401.02148822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 -1.4680 0.9150 1.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9397 -196.9656 -167.4456 1.6811 4.6051 -4.4356

JOB |

Energies

Energy Value Units
SCF Done: -1401.02148822 Eh
Zero-point correction 0.364545 Eh
Thermal correction to Energy 0.390906 Eh
Thermal correction to Enthalpy 0.391850 Eh
Thermal correction to Gibbs Free Energy 0.308642 Eh
Sum of electronic and zero-point Energies -1400.656943 Eh
Sum of electronic and thermal Energies -1400.630582 Eh
Sum of electronic and thermal Enthalpies -1400.629638 Eh
Sum of electronic and thermal Free Energies -1400.712846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 -1.4680 0.9150 1.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9397 -196.9656 -167.4456 1.6811 4.6051 -4.4356

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