GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-opt 3h-ptbu3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4641
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.86093944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -1.1786 -1.4644 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5780 -203.3712 -193.1466 4.9521 0.2288 -1.4307

JOB |

Energies

Energy Value Units
SCF Done: -1653.86093944 Eh
Zero-point correction 0.555144 Eh
Thermal correction to Energy 0.590692 Eh
Thermal correction to Enthalpy 0.591637 Eh
Thermal correction to Gibbs Free Energy 0.492452 Eh
Sum of electronic and zero-point Energies -1653.305796 Eh
Sum of electronic and thermal Energies -1653.270247 Eh
Sum of electronic and thermal Enthalpies -1653.269303 Eh
Sum of electronic and thermal Free Energies -1653.368488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -1.1786 -1.4644 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5781 -203.3712 -193.1466 4.9521 0.2290 -1.4306

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