GENERAL INFO

Title: /3j-brettphos/3j-brettphos-14-ts-t1-t2 3j-brettphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2376
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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: -2694.46623369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2452 -1.8703 2.0238 6.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5591 -335.3428 -351.1232 -5.3249 2.8706 12.3620

JOB |

Energies

Energy Value Units
SCF Done: -2694.46623369 Eh
Zero-point correction 0.985527 Eh
Thermal correction to Energy 1.044282 Eh
Thermal correction to Enthalpy 1.045227 Eh
Thermal correction to Gibbs Free Energy 0.893769 Eh
Sum of electronic and zero-point Energies -2693.480706 Eh
Sum of electronic and thermal Energies -2693.421951 Eh
Sum of electronic and thermal Enthalpies -2693.421007 Eh
Sum of electronic and thermal Free Energies -2693.572465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2451 -1.8703 2.0238 6.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5582 -335.3426 -351.1231 -5.3249 2.8705 12.3619

JOB |

Energies

Energy Value Units
SCF Done: -2694.46833363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2701 -1.3807 2.3460 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9776 -337.0264 -351.6402 -2.3593 1.4529 13.7045

JOB |

Energies

Energy Value Units
SCF Done: -2694.46833363 Eh
Zero-point correction 0.985905 Eh
Thermal correction to Energy 1.044511 Eh
Thermal correction to Enthalpy 1.045455 Eh
Thermal correction to Gibbs Free Energy 0.895264 Eh
Sum of electronic and zero-point Energies -2693.482428 Eh
Sum of electronic and thermal Energies -2693.423823 Eh
Sum of electronic and thermal Enthalpies -2693.422879 Eh
Sum of electronic and thermal Free Energies -2693.573070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2702 -1.3806 2.3460 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9777 -337.0263 -351.6402 -2.3596 1.4528 13.7045

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