GENERAL INFO

Title: /3e-pcy3/3e-pcy3-17-ts-t2-t3/3e-pcy3-17-ts-t2-t3-opt 3e-pcy3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4863
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.01955434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5676 1.7807 0.1650 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2801 -242.3400 -233.6423 1.2183 0.9932 -2.2719

JOB |

Energies

Energy Value Units
SCF Done: -1962.01955434 Eh
Zero-point correction 0.690171 Eh
Thermal correction to Energy 0.730705 Eh
Thermal correction to Enthalpy 0.731650 Eh
Thermal correction to Gibbs Free Energy 0.615567 Eh
Sum of electronic and zero-point Energies -1961.329384 Eh
Sum of electronic and thermal Energies -1961.288849 Eh
Sum of electronic and thermal Enthalpies -1961.287905 Eh
Sum of electronic and thermal Free Energies -1961.403987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5676 1.7807 0.1650 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2801 -242.3400 -233.6423 1.2183 0.9931 -2.2719

JOB |

Energies

Energy Value Units
SCF Done: -1962.02001376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 1.8127 0.0423 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8739 -241.0234 -234.8325 0.2754 1.2095 -2.5979

JOB |

Energies

Energy Value Units
SCF Done: -1962.02001376 Eh
Zero-point correction 0.690356 Eh
Thermal correction to Energy 0.730707 Eh
Thermal correction to Enthalpy 0.731651 Eh
Thermal correction to Gibbs Free Energy 0.616071 Eh
Sum of electronic and zero-point Energies -1961.329657 Eh
Sum of electronic and thermal Energies -1961.289307 Eh
Sum of electronic and thermal Enthalpies -1961.288363 Eh
Sum of electronic and thermal Free Energies -1961.403943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 1.8127 0.0423 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8740 -241.0235 -234.8325 0.2753 1.2095 -2.5979

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