GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-59-ts-t2-t3rh 3n-tbuxphos-59-ts-t2-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2286
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.25744432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1274 3.3192 1.4015 4.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3193 -323.0711 -293.6565 -0.8807 -1.3072 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -2311.25744432 Eh
Zero-point correction 0.844416 Eh
Thermal correction to Energy 0.896909 Eh
Thermal correction to Enthalpy 0.897853 Eh
Thermal correction to Gibbs Free Energy 0.761932 Eh
Sum of electronic and zero-point Energies -2310.413028 Eh
Sum of electronic and thermal Energies -2310.360536 Eh
Sum of electronic and thermal Enthalpies -2310.359591 Eh
Sum of electronic and thermal Free Energies -2310.495512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1274 3.3192 1.4016 4.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3201 -323.0709 -293.6564 -0.8806 -1.3073 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -2311.25836836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3970 3.3041 1.5906 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6085 -323.0756 -292.5678 -1.2112 -3.9406 -3.1758

JOB |

Energies

Energy Value Units
SCF Done: -2311.25836836 Eh
Zero-point correction 0.844557 Eh
Thermal correction to Energy 0.897038 Eh
Thermal correction to Enthalpy 0.897982 Eh
Thermal correction to Gibbs Free Energy 0.762097 Eh
Sum of electronic and zero-point Energies -2310.413811 Eh
Sum of electronic and thermal Energies -2310.361331 Eh
Sum of electronic and thermal Enthalpies -2310.360387 Eh
Sum of electronic and thermal Free Energies -2310.496272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3970 3.3042 1.5904 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6084 -323.0756 -292.5680 -1.2111 -3.9403 -3.1758

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