GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-opt 3w-tbuxphos-71-ts-t4ob-t4-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.88027187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 0.1315 3.1067 3.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9471 -297.4397 -311.6101 -5.2314 5.0896 -5.5626

JOB |

Energies

Energy Value Units
SCF Done: -2463.88027187 Eh
Zero-point correction 0.894819 Eh
Thermal correction to Energy 0.951189 Eh
Thermal correction to Enthalpy 0.952134 Eh
Thermal correction to Gibbs Free Energy 0.807958 Eh
Sum of electronic and zero-point Energies -2462.985453 Eh
Sum of electronic and thermal Energies -2462.929083 Eh
Sum of electronic and thermal Enthalpies -2462.928138 Eh
Sum of electronic and thermal Free Energies -2463.072314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 0.1315 3.1068 3.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9465 -297.4396 -311.6099 -5.2310 5.0894 -5.5626

JOB |

Energies

Energy Value Units
SCF Done: -2463.88553156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 0.3182 3.5399 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1100 -298.0960 -314.3805 -4.3797 3.8961 -5.3974

JOB |

Energies

Energy Value Units
SCF Done: -2463.88553156 Eh
Zero-point correction 0.895088 Eh
Thermal correction to Energy 0.951275 Eh
Thermal correction to Enthalpy 0.952219 Eh
Thermal correction to Gibbs Free Energy 0.809722 Eh
Sum of electronic and zero-point Energies -2462.990443 Eh
Sum of electronic and thermal Energies -2462.934257 Eh
Sum of electronic and thermal Enthalpies -2462.933313 Eh
Sum of electronic and thermal Free Energies -2463.075810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 0.3182 3.5398 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1104 -298.0963 -314.3808 -4.3797 3.8960 -5.3973

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