GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-17-ts-t2-t3/3f-pcy2tbu-17-ts-t2-t3-opt 3f-pcy2tbu-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4741
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.73598831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 -0.8551 1.7260 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8156 -224.8887 -227.4836 -1.3683 -1.3755 4.2822

JOB |

Energies

Energy Value Units
SCF Done: -1884.73598831 Eh
Zero-point correction 0.652081 Eh
Thermal correction to Energy 0.691393 Eh
Thermal correction to Enthalpy 0.692337 Eh
Thermal correction to Gibbs Free Energy 0.581564 Eh
Sum of electronic and zero-point Energies -1884.083907 Eh
Sum of electronic and thermal Energies -1884.044595 Eh
Sum of electronic and thermal Enthalpies -1884.043651 Eh
Sum of electronic and thermal Free Energies -1884.154424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7046 -0.8551 1.7260 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8152 -224.8887 -227.4836 -1.3681 -1.3754 4.2821

JOB |

Energies

Energy Value Units
SCF Done: -1884.73521843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2211 -1.2054 1.2836 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0415 -222.6931 -229.0669 -1.6271 0.2199 5.6137

JOB |

Energies

Energy Value Units
SCF Done: -1884.73521843 Eh
Zero-point correction 0.651980 Eh
Thermal correction to Energy 0.692234 Eh
Thermal correction to Enthalpy 0.693178 Eh
Thermal correction to Gibbs Free Energy 0.579312 Eh
Sum of electronic and zero-point Energies -1884.083239 Eh
Sum of electronic and thermal Energies -1884.042985 Eh
Sum of electronic and thermal Enthalpies -1884.042040 Eh
Sum of electronic and thermal Free Energies -1884.155906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2211 -1.2054 1.2836 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0415 -222.6931 -229.0669 -1.6270 0.2199 5.6137

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