GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome15-t2/3h-ptbu3-6ome15-t2-opt 3h_ptbu3_6ome15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5575
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.18948834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3360 4.0058 0.0072 4.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7496 -209.3053 -208.0480 -2.8900 -5.9554 3.1136

JOB |

Energies

Energy Value Units
SCF Done: -1768.18948834 Eh
Zero-point correction 0.587284 Eh
Thermal correction to Energy 0.625518 Eh
Thermal correction to Enthalpy 0.626462 Eh
Thermal correction to Gibbs Free Energy 0.519129 Eh
Sum of electronic and zero-point Energies -1767.602204 Eh
Sum of electronic and thermal Energies -1767.563970 Eh
Sum of electronic and thermal Enthalpies -1767.563026 Eh
Sum of electronic and thermal Free Energies -1767.670359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3360 4.0058 0.0072 4.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7496 -209.3053 -208.0480 -2.8900 -5.9554 3.1136

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