GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-81-t6ob-1h2o/3x-tbubrettphos-81-t6ob-1h2o-opt 3x-tbubrettphos-81-t6ob-1h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3417
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H56BO8PPd
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: -2307.38218263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2351 -6.9224 -0.7194 8.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8851 -276.2977 -278.3069 1.5333 11.9796 6.8464

JOB |

Energies

Energy Value Units
SCF Done: -2307.38218263 Eh
Zero-point correction 0.817850 Eh
Thermal correction to Energy 0.870992 Eh
Thermal correction to Enthalpy 0.871936 Eh
Thermal correction to Gibbs Free Energy 0.737309 Eh
Sum of electronic and zero-point Energies -2306.564332 Eh
Sum of electronic and thermal Energies -2306.511191 Eh
Sum of electronic and thermal Enthalpies -2306.510247 Eh
Sum of electronic and thermal Free Energies -2306.644873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2351 -6.9224 -0.7194 8.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8849 -276.2976 -278.3069 1.5334 11.9797 6.8464

Report data Creative Commons License
This HTML file Creative Commons License