GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-12-ts-rxt-t1 2h-pcy2tbu-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2570
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.42659853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0940 4.0784 1.9310 6.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6359 -226.3217 -221.0129 -6.4644 -2.0422 6.3387

JOB |

Energies

Energy Value Units
SCF Done: -1808.42659853 Eh
Zero-point correction 0.628796 Eh
Thermal correction to Energy 0.664974 Eh
Thermal correction to Enthalpy 0.665918 Eh
Thermal correction to Gibbs Free Energy 0.562660 Eh
Sum of electronic and zero-point Energies -1807.797803 Eh
Sum of electronic and thermal Energies -1807.761624 Eh
Sum of electronic and thermal Enthalpies -1807.760680 Eh
Sum of electronic and thermal Free Energies -1807.863938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0940 4.0784 1.9309 6.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6359 -226.3218 -221.0130 -6.4644 -2.0421 6.3388

JOB |

Energies

Energy Value Units
SCF Done: -1808.42935244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 3.9339 1.8767 5.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7168 -226.6976 -219.8288 -6.9291 -1.1771 6.2207

JOB |

Energies

Energy Value Units
SCF Done: -1808.42935244 Eh
Zero-point correction 0.629391 Eh
Thermal correction to Energy 0.665385 Eh
Thermal correction to Enthalpy 0.666329 Eh
Thermal correction to Gibbs Free Energy 0.564082 Eh
Sum of electronic and zero-point Energies -1807.799962 Eh
Sum of electronic and thermal Energies -1807.763968 Eh
Sum of electronic and thermal Enthalpies -1807.763023 Eh
Sum of electronic and thermal Free Energies -1807.865271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6232 3.9339 1.8766 5.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7169 -226.6975 -219.8289 -6.9291 -1.1768 6.2207

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