GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-00-lpdoh2 3n-tbuxphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2324
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H94O4P2Pd2
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: -3500.85281441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.2289 -1.8447 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.9791 -444.3878 -448.2342 -21.7731 2.4708 -0.1604

JOB |

Energies

Energy Value Units
SCF Done: -3500.85281441 Eh
Zero-point correction 1.363089 Eh
Thermal correction to Energy 1.445321 Eh
Thermal correction to Enthalpy 1.446265 Eh
Thermal correction to Gibbs Free Energy 1.251654 Eh
Sum of electronic and zero-point Energies -3499.489726 Eh
Sum of electronic and thermal Energies -3499.407494 Eh
Sum of electronic and thermal Enthalpies -3499.406549 Eh
Sum of electronic and thermal Free Energies -3499.601160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.2289 -1.8447 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.9792 -444.3878 -448.2341 -21.7731 2.4708 -0.1604

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