GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-60-t3ob 3p-me4tbuxphos-60-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2202
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H56BO4PPd
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: -2083.04687974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8379 2.7241 1.4683 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2950 -266.3205 -272.0278 0.4449 4.2833 -1.6535

JOB |

Energies

Energy Value Units
SCF Done: -2083.04687974 Eh
Zero-point correction 0.811820 Eh
Thermal correction to Energy 0.862048 Eh
Thermal correction to Enthalpy 0.862992 Eh
Thermal correction to Gibbs Free Energy 0.734069 Eh
Sum of electronic and zero-point Energies -2082.235059 Eh
Sum of electronic and thermal Energies -2082.184832 Eh
Sum of electronic and thermal Enthalpies -2082.183887 Eh
Sum of electronic and thermal Free Energies -2082.312811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8379 2.7241 1.4683 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2949 -266.3202 -272.0277 0.4450 4.2833 -1.6536

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