GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-26-t6 3p-me4tbuxphos-26-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2210
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.50786494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4150 1.0820 2.6778 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.5077 -319.8066 -339.7028 -2.7251 6.5950 -5.7331

JOB |

Energies

Energy Value Units
SCF Done: -2544.50786494 Eh
Zero-point correction 0.983201 Eh
Thermal correction to Energy 1.043822 Eh
Thermal correction to Enthalpy 1.044766 Eh
Thermal correction to Gibbs Free Energy 0.894911 Eh
Sum of electronic and zero-point Energies -2543.524664 Eh
Sum of electronic and thermal Energies -2543.464043 Eh
Sum of electronic and thermal Enthalpies -2543.463099 Eh
Sum of electronic and thermal Free Energies -2543.612954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4150 1.0819 2.6778 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.5071 -319.8064 -339.7026 -2.7255 6.5952 -5.7331

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