GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-50-cl-ref 2j-ptbu3-50-cl-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H56O2P2Pd
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: -1906.61462724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 3.6891 -1.6208 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3346 -222.8848 -221.1432 1.2274 2.3452 0.9819

JOB |

Energies

Energy Value Units
SCF Done: -1906.61462724 Eh
Zero-point correction 0.746127 Eh
Thermal correction to Energy 0.789554 Eh
Thermal correction to Enthalpy 0.790498 Eh
Thermal correction to Gibbs Free Energy 0.677400 Eh
Sum of electronic and zero-point Energies -1905.868500 Eh
Sum of electronic and thermal Energies -1905.825073 Eh
Sum of electronic and thermal Enthalpies -1905.824129 Eh
Sum of electronic and thermal Free Energies -1905.937227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 3.6890 -1.6208 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3346 -222.8848 -221.1432 1.2274 2.3452 0.9819

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