GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-opt 3h-ptbu3-86-c2-naphboh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4587
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H47B2O6PPd
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: -2214.78466855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4275 -5.9297 -0.9846 6.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.6975 -273.3872 -266.6052 -21.3369 -0.1185 -2.8624

JOB |

Energies

Energy Value Units
SCF Done: -2214.78466855 Eh
Zero-point correction 0.724858 Eh
Thermal correction to Energy 0.772002 Eh
Thermal correction to Enthalpy 0.772946 Eh
Thermal correction to Gibbs Free Energy 0.646799 Eh
Sum of electronic and zero-point Energies -2214.059810 Eh
Sum of electronic and thermal Energies -2214.012667 Eh
Sum of electronic and thermal Enthalpies -2214.011722 Eh
Sum of electronic and thermal Free Energies -2214.137870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4274 -5.9297 -0.9846 6.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.6977 -273.3873 -266.6054 -21.3367 -0.1184 -2.8623

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