GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-64-t3ob-1h2o 3n-tbuxphos-64-t3ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/853
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.45463674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6980 2.7167 0.3897 3.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3868 -239.5908 -249.5503 5.1681 0.9224 3.3849

JOB |

Energies

Energy Value Units
SCF Done: -2002.45463674 Eh
Zero-point correction 0.730508 Eh
Thermal correction to Energy 0.776217 Eh
Thermal correction to Enthalpy 0.777162 Eh
Thermal correction to Gibbs Free Energy 0.656140 Eh
Sum of electronic and zero-point Energies -2001.724129 Eh
Sum of electronic and thermal Energies -2001.678419 Eh
Sum of electronic and thermal Enthalpies -2001.677475 Eh
Sum of electronic and thermal Free Energies -2001.798497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6980 2.7166 0.3897 3.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3865 -239.5905 -249.5503 5.1682 0.9224 3.3849

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