GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-opt 3g-ptbu2cy-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4687
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H42BO5PPd
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: -1807.44693494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2422 1.3557 2.4912 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0061 -221.4637 -206.5861 -1.2760 1.9609 0.6064

JOB |

Energies

Energy Value Units
SCF Done: -1807.44693494 Eh
Zero-point correction 0.615079 Eh
Thermal correction to Energy 0.654510 Eh
Thermal correction to Enthalpy 0.655454 Eh
Thermal correction to Gibbs Free Energy 0.543981 Eh
Sum of electronic and zero-point Energies -1806.831856 Eh
Sum of electronic and thermal Energies -1806.792425 Eh
Sum of electronic and thermal Enthalpies -1806.791481 Eh
Sum of electronic and thermal Free Energies -1806.902954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2422 1.3557 2.4913 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0059 -221.4637 -206.5862 -1.2760 1.9608 0.6065

JOB |

Energies

Energy Value Units
SCF Done: -1807.44627038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8954 1.2557 1.6685 3.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5380 -220.1984 -207.9238 0.6341 2.4687 -0.8554

JOB |

Energies

Energy Value Units
SCF Done: -1807.44627038 Eh
Zero-point correction 0.615000 Eh
Thermal correction to Energy 0.654531 Eh
Thermal correction to Enthalpy 0.655476 Eh
Thermal correction to Gibbs Free Energy 0.545092 Eh
Sum of electronic and zero-point Energies -1806.831270 Eh
Sum of electronic and thermal Energies -1806.791739 Eh
Sum of electronic and thermal Enthalpies -1806.790795 Eh
Sum of electronic and thermal Free Energies -1806.901178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8954 1.2557 1.6686 3.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5387 -220.1985 -207.9239 0.6341 2.4683 -0.8554

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