GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-opt 3h_ptbu3_6cn06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5667
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: -1822.28764096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9051 3.9162 1.3454 8.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9492 -209.3076 -214.1757 -7.1371 -6.7039 -1.6965

JOB |

Energies

Energy Value Units
SCF Done: -1822.28764096 Eh
Zero-point correction 0.579950 Eh
Thermal correction to Energy 0.619693 Eh
Thermal correction to Enthalpy 0.620637 Eh
Thermal correction to Gibbs Free Energy 0.511218 Eh
Sum of electronic and zero-point Energies -1821.707691 Eh
Sum of electronic and thermal Energies -1821.667948 Eh
Sum of electronic and thermal Enthalpies -1821.667004 Eh
Sum of electronic and thermal Free Energies -1821.776423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9052 3.9162 1.3454 8.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9493 -209.3076 -214.1757 -7.1371 -6.7039 -1.6965

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