GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-opt 3h_ptbu3_6cn08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5663
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39BNO5PPd
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: -1822.28647284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6484 3.0038 -0.7071 8.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7525 -211.5877 -206.5617 -14.2057 3.5637 0.1005

JOB |

Energies

Energy Value Units
SCF Done: -1822.28647284 Eh
Zero-point correction 0.579940 Eh
Thermal correction to Energy 0.619184 Eh
Thermal correction to Enthalpy 0.620128 Eh
Thermal correction to Gibbs Free Energy 0.512183 Eh
Sum of electronic and zero-point Energies -1821.706533 Eh
Sum of electronic and thermal Energies -1821.667289 Eh
Sum of electronic and thermal Enthalpies -1821.666345 Eh
Sum of electronic and thermal Free Energies -1821.774290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6484 3.0038 -0.7071 8.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.7523 -211.5877 -206.5617 -14.2057 3.5637 0.1005

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