GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-opt 3h_ptbu3_6ome06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5593
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: -1844.52284848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 4.4635 3.0839 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1128 -214.3451 -216.2516 -2.5497 10.1738 -1.2968

JOB |

Energies

Energy Value Units
SCF Done: -1844.52284848 Eh
Zero-point correction 0.612419 Eh
Thermal correction to Energy 0.653053 Eh
Thermal correction to Enthalpy 0.653997 Eh
Thermal correction to Gibbs Free Energy 0.542597 Eh
Sum of electronic and zero-point Energies -1843.910430 Eh
Sum of electronic and thermal Energies -1843.869796 Eh
Sum of electronic and thermal Enthalpies -1843.868851 Eh
Sum of electronic and thermal Free Energies -1843.980251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 4.4635 3.0839 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1126 -214.3451 -216.2516 -2.5497 10.1738 -1.2967

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