GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-11-c4/3w-tbuxphos-11-c4-opt 3w-tbuxphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3635
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.51785886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 -1.9951 3.4355 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4383 -278.0992 -283.6794 2.2673 3.2477 0.1855

JOB |

Energies

Energy Value Units
SCF Done: -2135.51785886 Eh
Zero-point correction 0.825579 Eh
Thermal correction to Energy 0.874818 Eh
Thermal correction to Enthalpy 0.875763 Eh
Thermal correction to Gibbs Free Energy 0.747607 Eh
Sum of electronic and zero-point Energies -2134.692280 Eh
Sum of electronic and thermal Energies -2134.643041 Eh
Sum of electronic and thermal Enthalpies -2134.642096 Eh
Sum of electronic and thermal Free Energies -2134.770252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 -1.9951 3.4355 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4383 -278.0992 -283.6794 2.2673 3.2477 0.1856

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