GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/158
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C20H19BO4Pd
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: -1225.29327011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3332 3.4772 0.9261 4.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1968 -151.2397 -170.8455 -3.7821 -6.6551 -2.5197

JOB |

Energies

Energy Value Units
SCF Done: -1225.29327011 Eh
Zero-point correction 0.336179 Eh
Thermal correction to Energy 0.359797 Eh
Thermal correction to Enthalpy 0.360741 Eh
Thermal correction to Gibbs Free Energy 0.280310 Eh
Sum of electronic and zero-point Energies -1224.957091 Eh
Sum of electronic and thermal Energies -1224.933473 Eh
Sum of electronic and thermal Enthalpies -1224.932529 Eh
Sum of electronic and thermal Free Energies -1225.012960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3331 3.4772 0.9261 4.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1969 -151.2396 -170.8453 -3.7821 -6.6552 -2.5196

JOB |

Energies

Energy Value Units
SCF Done: -1225.29393454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2363 3.6712 0.7299 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1921 -153.3811 -168.9223 -4.7329 -6.7774 -3.5766

JOB |

Energies

Energy Value Units
SCF Done: -1225.29393454 Eh
Zero-point correction 0.336223 Eh
Thermal correction to Energy 0.359808 Eh
Thermal correction to Enthalpy 0.360753 Eh
Thermal correction to Gibbs Free Energy 0.280755 Eh
Sum of electronic and zero-point Energies -1224.957712 Eh
Sum of electronic and thermal Energies -1224.934126 Eh
Sum of electronic and thermal Enthalpies -1224.933182 Eh
Sum of electronic and thermal Free Energies -1225.013180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2363 3.6712 0.7300 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1921 -153.3810 -168.9223 -4.7329 -6.7774 -3.5766

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