GENERAL INFO

Title: /3i-xphos/3i-xphos-37-yb 3i-xphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2392
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.17105571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3483 -2.1391 2.6004 7.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6172 -320.4213 -321.6195 -1.2272 -3.4189 6.5129

JOB |

Energies

Energy Value Units
SCF Done: -2542.17105570 Eh
Zero-point correction 0.949917 Eh
Thermal correction to Energy 1.004941 Eh
Thermal correction to Enthalpy 1.005886 Eh
Thermal correction to Gibbs Free Energy 0.863316 Eh
Sum of electronic and zero-point Energies -2541.221138 Eh
Sum of electronic and thermal Energies -2541.166114 Eh
Sum of electronic and thermal Enthalpies -2541.165170 Eh
Sum of electronic and thermal Free Energies -2541.307740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3483 -2.1391 2.6005 7.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.6171 -320.4211 -321.6194 -1.2272 -3.4189 6.5130

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