GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-19-t3 3p-me4tbuxphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2217
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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: -2292.45450890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9835 -2.0691 3.9620 5.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0530 -292.0579 -317.5599 -3.1947 -0.0029 0.2494

JOB |

Energies

Energy Value Units
SCF Done: -2292.45564929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -2.0605 4.0071 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2493 -292.8181 -315.5516 -2.8987 2.4481 1.0258

JOB |

Energies

Energy Value Units
SCF Done: -2292.45564929 Eh
Zero-point correction 0.932694 Eh
Thermal correction to Energy 0.988516 Eh
Thermal correction to Enthalpy 0.989460 Eh
Thermal correction to Gibbs Free Energy 0.847179 Eh
Sum of electronic and zero-point Energies -2291.522955 Eh
Sum of electronic and thermal Energies -2291.467133 Eh
Sum of electronic and thermal Enthalpies -2291.466189 Eh
Sum of electronic and thermal Free Energies -2291.608471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -2.0605 4.0071 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2494 -292.8182 -315.5516 -2.8987 2.4481 1.0258

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