GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-63-t3ob/3y-me4tbuxphos-63-t3ob-opt 3y-me4tbuxphos-63-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3333
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.20773091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6387 3.5307 1.6838 6.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9136 -327.8447 -318.5824 -7.0149 -4.1708 -6.0051

JOB |

Energies

Energy Value Units
SCF Done: -2468.20773091 Eh
Zero-point correction 0.957405 Eh
Thermal correction to Energy 1.016600 Eh
Thermal correction to Enthalpy 1.017545 Eh
Thermal correction to Gibbs Free Energy 0.868056 Eh
Sum of electronic and zero-point Energies -2467.250326 Eh
Sum of electronic and thermal Energies -2467.191131 Eh
Sum of electronic and thermal Enthalpies -2467.190186 Eh
Sum of electronic and thermal Free Energies -2467.339675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6388 3.5307 1.6839 6.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.9139 -327.8447 -318.5824 -7.0149 -4.1707 -6.0050

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