GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-44-ts-t3-p1/9c-etjohnphos-44-ts-t3-p1-opt 9c-etjohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3059
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H48O2P2Pd
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: -2586.55818389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8579 0.2767 2.7805 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7082 -290.7153 -306.3679 -6.5333 5.7274 -1.8914

JOB |

Energies

Energy Value Units
SCF Done: -2586.55818389 Eh
Zero-point correction 0.766932 Eh
Thermal correction to Energy 0.816588 Eh
Thermal correction to Enthalpy 0.817532 Eh
Thermal correction to Gibbs Free Energy 0.683025 Eh
Sum of electronic and zero-point Energies -2585.791252 Eh
Sum of electronic and thermal Energies -2585.741596 Eh
Sum of electronic and thermal Enthalpies -2585.740652 Eh
Sum of electronic and thermal Free Energies -2585.875159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8579 0.2767 2.7804 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7083 -290.7154 -306.3678 -6.5334 5.7274 -1.8914

JOB |

Energies

Energy Value Units
SCF Done: -2586.56022483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5137 -0.2015 2.6825 4.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2896 -295.7095 -304.9537 -6.6703 4.6781 -1.1352

JOB |

Energies

Energy Value Units
SCF Done: -2586.56022483 Eh
Zero-point correction 0.766925 Eh
Thermal correction to Energy 0.817163 Eh
Thermal correction to Enthalpy 0.818107 Eh
Thermal correction to Gibbs Free Energy 0.681404 Eh
Sum of electronic and zero-point Energies -2585.793300 Eh
Sum of electronic and thermal Energies -2585.743062 Eh
Sum of electronic and thermal Enthalpies -2585.742117 Eh
Sum of electronic and thermal Free Energies -2585.878820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5137 -0.2015 2.6825 4.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2898 -295.7095 -304.9538 -6.6703 4.6780 -1.1352

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