GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-60-ts-t2-t3ob/3w-tbuxphos-60-ts-t2-t3ob-opt 3w-tbuxphos-60-ts-t2-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3579
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.89251501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7514 1.0664 -0.3988 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6716 -311.0266 -304.9174 -0.3966 1.7713 -2.1610

JOB |

Energies

Energy Value Units
SCF Done: -2463.89251501 Eh
Zero-point correction 0.891350 Eh
Thermal correction to Energy 0.947746 Eh
Thermal correction to Enthalpy 0.948690 Eh
Thermal correction to Gibbs Free Energy 0.804223 Eh
Sum of electronic and zero-point Energies -2463.001165 Eh
Sum of electronic and thermal Energies -2462.944769 Eh
Sum of electronic and thermal Enthalpies -2462.943825 Eh
Sum of electronic and thermal Free Energies -2463.088292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7514 1.0664 -0.3989 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6716 -311.0266 -304.9174 -0.3966 1.7712 -2.1611

JOB |

Energies

Energy Value Units
SCF Done: -2463.89523008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6987 -0.4192 -0.0125 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6460 -316.6931 -304.4573 -1.6374 3.6826 0.5154

JOB |

Energies

Energy Value Units
SCF Done: -2463.89523008 Eh
Zero-point correction 0.891941 Eh
Thermal correction to Energy 0.948049 Eh
Thermal correction to Enthalpy 0.948994 Eh
Thermal correction to Gibbs Free Energy 0.805971 Eh
Sum of electronic and zero-point Energies -2463.003289 Eh
Sum of electronic and thermal Energies -2462.947181 Eh
Sum of electronic and thermal Enthalpies -2462.946236 Eh
Sum of electronic and thermal Free Energies -2463.089259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6988 -0.4192 -0.0126 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6456 -316.6930 -304.4574 -1.6375 3.6825 0.5155

Report data Creative Commons License
This HTML file Creative Commons License