GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome16-t2-h2o/3h-ptbu3-6ome16-t2-h2o-opt 3h_ptbu3_6ome16_t2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5573
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: -1844.49578828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 1.2593 0.6958 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7743 -217.8350 -213.5119 7.3137 -5.6364 -5.3154

JOB |

Energies

Energy Value Units
SCF Done: -1844.49578828 Eh
Zero-point correction 0.611037 Eh
Thermal correction to Energy 0.651886 Eh
Thermal correction to Enthalpy 0.652830 Eh
Thermal correction to Gibbs Free Energy 0.539710 Eh
Sum of electronic and zero-point Energies -1843.884752 Eh
Sum of electronic and thermal Energies -1843.843902 Eh
Sum of electronic and thermal Enthalpies -1843.842958 Eh
Sum of electronic and thermal Free Energies -1843.956079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 1.2593 0.6958 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7744 -217.8350 -213.5119 7.3137 -5.6364 -5.3154

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