GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-03-c1/3h-ptbu3-03-c1-opt 3h-ptbu3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.84462361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 5.4982 -0.5664 5.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2545 -203.4607 -191.2142 -4.2076 -4.0180 -2.1924

JOB |

Energies

Energy Value Units
SCF Done: -1653.84462361 Eh
Zero-point correction 0.554459 Eh
Thermal correction to Energy 0.590340 Eh
Thermal correction to Enthalpy 0.591285 Eh
Thermal correction to Gibbs Free Energy 0.491107 Eh
Sum of electronic and zero-point Energies -1653.290164 Eh
Sum of electronic and thermal Energies -1653.254283 Eh
Sum of electronic and thermal Enthalpies -1653.253339 Eh
Sum of electronic and thermal Free Energies -1653.353517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 5.4982 -0.5664 5.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2545 -203.4607 -191.2142 -4.2076 -4.0180 -2.1924

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