GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-04-ts-c1-c2 3n-tbuxphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2320
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: -2311.24848184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 4.5421 0.2957 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7120 -293.6183 -297.9104 -4.2408 0.8712 2.4397

JOB |

Energies

Energy Value Units
SCF Done: -2311.24848184 Eh
Zero-point correction 0.847254 Eh
Thermal correction to Energy 0.899897 Eh
Thermal correction to Enthalpy 0.900841 Eh
Thermal correction to Gibbs Free Energy 0.765420 Eh
Sum of electronic and zero-point Energies -2310.401228 Eh
Sum of electronic and thermal Energies -2310.348585 Eh
Sum of electronic and thermal Enthalpies -2310.347640 Eh
Sum of electronic and thermal Free Energies -2310.483062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2043 4.5421 0.2957 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7120 -293.6182 -297.9105 -4.2408 0.8712 2.4396

JOB |

Energies

Energy Value Units
SCF Done: -2311.24910231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 4.7026 0.2076 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3187 -292.3866 -298.9979 -5.5999 1.3544 3.3231

JOB |

Energies

Energy Value Units
SCF Done: -2311.24910231 Eh
Zero-point correction 0.847513 Eh
Thermal correction to Energy 0.899940 Eh
Thermal correction to Enthalpy 0.900884 Eh
Thermal correction to Gibbs Free Energy 0.766507 Eh
Sum of electronic and zero-point Energies -2310.401589 Eh
Sum of electronic and thermal Energies -2310.349163 Eh
Sum of electronic and thermal Enthalpies -2310.348218 Eh
Sum of electronic and thermal Free Energies -2310.482596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 4.7025 0.2076 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3189 -292.3865 -298.9980 -5.5999 1.3544 3.3231

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