GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-27-ts-t2-xa/3w-tbuxphos-27-ts-t2-xa-opt 3w-tbuxphos-27-ts-t2-xa-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3605
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: -2311.27079158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4897 -0.1864 2.3718 3.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7270 -299.3766 -295.6275 -2.1561 3.5010 0.3460

JOB |

Energies

Energy Value Units
SCF Done: -2311.27079158 Eh
Zero-point correction 0.848395 Eh
Thermal correction to Energy 0.901063 Eh
Thermal correction to Enthalpy 0.902007 Eh
Thermal correction to Gibbs Free Energy 0.764967 Eh
Sum of electronic and zero-point Energies -2310.422397 Eh
Sum of electronic and thermal Energies -2310.369729 Eh
Sum of electronic and thermal Enthalpies -2310.368785 Eh
Sum of electronic and thermal Free Energies -2310.505825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4897 -0.1864 2.3718 3.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7269 -299.3766 -295.6275 -2.1561 3.5010 0.3460

JOB |

Energies

Energy Value Units
SCF Done: -2311.27092809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5950 -0.1130 2.4622 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6172 -299.9486 -295.2225 -2.5980 4.0710 0.4996

JOB |

Energies

Energy Value Units
SCF Done: -2311.27092809 Eh
Zero-point correction 0.848173 Eh
Thermal correction to Energy 0.900939 Eh
Thermal correction to Enthalpy 0.901883 Eh
Thermal correction to Gibbs Free Energy 0.764795 Eh
Sum of electronic and zero-point Energies -2310.422756 Eh
Sum of electronic and thermal Energies -2310.369989 Eh
Sum of electronic and thermal Enthalpies -2310.369045 Eh
Sum of electronic and thermal Free Energies -2310.506133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5950 -0.1129 2.4622 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6163 -299.9483 -295.2224 -2.5980 4.0709 0.4996

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