GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-opt 3h_ptbu3_6ome08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5589
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H42BO6PPd
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: -1844.52128815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 3.8395 0.7070 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4766 -216.5075 -209.8002 -6.0184 17.5619 2.0052

JOB |

Energies

Energy Value Units
SCF Done: -1844.52128815 Eh
Zero-point correction 0.612372 Eh
Thermal correction to Energy 0.652534 Eh
Thermal correction to Enthalpy 0.653478 Eh
Thermal correction to Gibbs Free Energy 0.543511 Eh
Sum of electronic and zero-point Energies -1843.908917 Eh
Sum of electronic and thermal Energies -1843.868754 Eh
Sum of electronic and thermal Enthalpies -1843.867810 Eh
Sum of electronic and thermal Free Energies -1843.977777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 3.8396 0.7070 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4766 -216.5075 -209.8002 -6.0184 17.5619 2.0052

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