GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-16-t2-h2o/3w-tbuxphos-16-t2-h2o-opt 3w-tbuxphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3625
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.57900364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4144 1.1306 2.2100 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8109 -296.7602 -302.5216 -11.7554 -6.6383 -3.7073

JOB |

Energies

Energy Value Units
SCF Done: -2387.59091769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2006 1.3414 1.2200 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6272 -297.4163 -303.8090 -15.2171 -6.1842 -6.8203

JOB |

Energies

Energy Value Units
SCF Done: -2387.59091769 Eh
Zero-point correction 0.873971 Eh
Thermal correction to Energy 0.929585 Eh
Thermal correction to Enthalpy 0.930529 Eh
Thermal correction to Gibbs Free Energy 0.788478 Eh
Sum of electronic and zero-point Energies -2386.716947 Eh
Sum of electronic and thermal Energies -2386.661333 Eh
Sum of electronic and thermal Enthalpies -2386.660389 Eh
Sum of electronic and thermal Free Energies -2386.802440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2006 1.3414 1.2201 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.6270 -297.4164 -303.8090 -15.2169 -6.1845 -6.8202

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