GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-71-ts-t4ob-t4-6mps/3y-me4tbuxphos-71-ts-t4ob-t4-6mps-opt 3y-me4tbuxphos-71-ts-t4ob-t4-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3317
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.78725715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6301 -0.3003 0.1902 2.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5866 -326.7364 -342.1210 -3.1793 -1.8276 -8.7242

JOB |

Energies

Energy Value Units
SCF Done: -2620.78725715 Eh
Zero-point correction 1.003336 Eh
Thermal correction to Energy 1.065419 Eh
Thermal correction to Enthalpy 1.066363 Eh
Thermal correction to Gibbs Free Energy 0.909293 Eh
Sum of electronic and zero-point Energies -2619.783922 Eh
Sum of electronic and thermal Energies -2619.721839 Eh
Sum of electronic and thermal Enthalpies -2619.720894 Eh
Sum of electronic and thermal Free Energies -2619.877964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6301 -0.3003 0.1902 2.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.5867 -326.7364 -342.1210 -3.1793 -1.8276 -8.7242

JOB |

Energies

Energy Value Units
SCF Done: -2620.78881028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7609 -0.7043 0.3145 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0897 -326.1822 -341.5208 0.0478 1.2217 -8.3004

JOB |

Energies

Energy Value Units
SCF Done: -2620.78881028 Eh
Zero-point correction 1.003430 Eh
Thermal correction to Energy 1.065324 Eh
Thermal correction to Enthalpy 1.066268 Eh
Thermal correction to Gibbs Free Energy 0.911703 Eh
Sum of electronic and zero-point Energies -2619.785380 Eh
Sum of electronic and thermal Energies -2619.723486 Eh
Sum of electronic and thermal Enthalpies -2619.722542 Eh
Sum of electronic and thermal Free Energies -2619.877107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7609 -0.7044 0.3146 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.0897 -326.1821 -341.5208 0.0478 1.2217 -8.3003

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