GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-17-ts-t2-t3 3o-tbubrettphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2262
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.17319068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 -1.7353 1.4589 2.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3416 -329.6762 -310.6851 -3.8777 1.0565 -12.6050

JOB |

Energies

Energy Value Units
SCF Done: -2616.17319068 Eh
Zero-point correction 0.935040 Eh
Thermal correction to Energy 0.996084 Eh
Thermal correction to Enthalpy 0.997029 Eh
Thermal correction to Gibbs Free Energy 0.839371 Eh
Sum of electronic and zero-point Energies -2615.238151 Eh
Sum of electronic and thermal Energies -2615.177106 Eh
Sum of electronic and thermal Enthalpies -2615.176162 Eh
Sum of electronic and thermal Free Energies -2615.333820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 -1.7353 1.4589 2.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.3419 -329.6764 -310.6852 -3.8778 1.0565 -12.6049

JOB |

Energies

Energy Value Units
SCF Done: -2616.17570713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0747 -1.8182 1.5971 2.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0737 -330.5879 -307.3632 -4.4467 1.2021 -10.6828

JOB |

Energies

Energy Value Units
SCF Done: -2616.17570713 Eh
Zero-point correction 0.935290 Eh
Thermal correction to Energy 0.996292 Eh
Thermal correction to Enthalpy 0.997236 Eh
Thermal correction to Gibbs Free Energy 0.840016 Eh
Sum of electronic and zero-point Energies -2615.240417 Eh
Sum of electronic and thermal Energies -2615.179415 Eh
Sum of electronic and thermal Enthalpies -2615.178471 Eh
Sum of electronic and thermal Free Energies -2615.335691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0747 -1.8182 1.5971 2.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.0744 -330.5879 -307.3633 -4.4464 1.2020 -10.6828

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