GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-09-c3 3p-me4tbuxphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2227
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: -2292.45534008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 4.1498 -4.4613 6.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0042 -302.2386 -300.1788 8.5171 -6.4991 9.2226

JOB |

Energies

Energy Value Units
SCF Done: -2292.45534008 Eh
Zero-point correction 0.932032 Eh
Thermal correction to Energy 0.987729 Eh
Thermal correction to Enthalpy 0.988673 Eh
Thermal correction to Gibbs Free Energy 0.845904 Eh
Sum of electronic and zero-point Energies -2291.523308 Eh
Sum of electronic and thermal Energies -2291.467611 Eh
Sum of electronic and thermal Enthalpies -2291.466667 Eh
Sum of electronic and thermal Free Energies -2291.609436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 4.1497 -4.4613 6.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0043 -302.2387 -300.1788 8.5171 -6.4990 9.2226

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