GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-69-t4ob-1h2o 3n-tbuxphos-69-t4ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2280
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.76197414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6062 -3.4196 -2.4136 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7487 -257.6281 -261.2526 -8.0611 -1.9699 -3.1489

JOB |

Energies

Energy Value Units
SCF Done: -2078.76197414 Eh
Zero-point correction 0.755436 Eh
Thermal correction to Energy 0.803112 Eh
Thermal correction to Enthalpy 0.804056 Eh
Thermal correction to Gibbs Free Energy 0.679727 Eh
Sum of electronic and zero-point Energies -2078.006538 Eh
Sum of electronic and thermal Energies -2077.958862 Eh
Sum of electronic and thermal Enthalpies -2077.957918 Eh
Sum of electronic and thermal Free Energies -2078.082247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6062 -3.4196 -2.4135 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7488 -257.6281 -261.2526 -8.0611 -1.9699 -3.1488

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