GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-59-t2-2h2o/3w-tbuxphos-59-t2-2h2o-opt 3w-tbuxphos-59-t2-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2463.90129376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7640 0.3648 0.5026 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.6819 -315.6437 -303.5491 -2.4085 4.6766 1.9009

JOB |

Energies

Energy Value Units
SCF Done: -2463.90142200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7264 0.2578 0.4761 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.2754 -316.4824 -303.2911 -2.5433 4.8536 1.4735

JOB |

Energies

Energy Value Units
SCF Done: -2463.90142200 Eh
Zero-point correction 0.898831 Eh
Thermal correction to Energy 0.956149 Eh
Thermal correction to Enthalpy 0.957093 Eh
Thermal correction to Gibbs Free Energy 0.811419 Eh
Sum of electronic and zero-point Energies -2463.002591 Eh
Sum of electronic and thermal Energies -2462.945273 Eh
Sum of electronic and thermal Enthalpies -2462.944329 Eh
Sum of electronic and thermal Free Energies -2463.090003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7264 0.2577 0.4761 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.2751 -316.4824 -303.2910 -2.5433 4.8535 1.4735

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