GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-20-ts-t3-t4 2h-pcy2tbu-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2567
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H41O2PPd
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: -1632.67713252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 0.3513 0.9279 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0007 -213.6976 -197.1418 -3.7626 0.4095 -1.9049

JOB |

Energies

Energy Value Units
SCF Done: -1632.67713252 Eh
Zero-point correction 0.599347 Eh
Thermal correction to Energy 0.633121 Eh
Thermal correction to Enthalpy 0.634065 Eh
Thermal correction to Gibbs Free Energy 0.533136 Eh
Sum of electronic and zero-point Energies -1632.077785 Eh
Sum of electronic and thermal Energies -1632.044011 Eh
Sum of electronic and thermal Enthalpies -1632.043067 Eh
Sum of electronic and thermal Free Energies -1632.143997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 0.3513 0.9279 2.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0008 -213.6976 -197.1418 -3.7626 0.4092 -1.9049

JOB |

Energies

Energy Value Units
SCF Done: -1632.67729862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 0.4129 0.9670 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7948 -213.6524 -197.6884 -1.5993 0.5869 -1.8486

JOB |

Energies

Energy Value Units
SCF Done: -1632.67729862 Eh
Zero-point correction 0.599453 Eh
Thermal correction to Energy 0.633214 Eh
Thermal correction to Enthalpy 0.634158 Eh
Thermal correction to Gibbs Free Energy 0.532887 Eh
Sum of electronic and zero-point Energies -1632.077846 Eh
Sum of electronic and thermal Energies -1632.044085 Eh
Sum of electronic and thermal Enthalpies -1632.043140 Eh
Sum of electronic and thermal Free Energies -1632.144412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 0.4129 0.9670 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7950 -213.6523 -197.6884 -1.5993 0.5869 -1.8486

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