GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-93-hc3/3h-ptbu3-93-hc3-opt 3h-ptbu3-93-hc3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4573
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H44BO3PPd
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: -1962.73625089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3904 2.9705 -0.1411 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4293 -246.3552 -239.6636 2.5745 -2.0386 -0.7057

JOB |

Energies

Energy Value Units
SCF Done: -1962.73625089 Eh
Zero-point correction 0.675101 Eh
Thermal correction to Energy 0.717899 Eh
Thermal correction to Enthalpy 0.718844 Eh
Thermal correction to Gibbs Free Energy 0.599795 Eh
Sum of electronic and zero-point Energies -1962.061150 Eh
Sum of electronic and thermal Energies -1962.018351 Eh
Sum of electronic and thermal Enthalpies -1962.017407 Eh
Sum of electronic and thermal Free Energies -1962.136456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3903 2.9705 -0.1411 6.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4290 -246.3549 -239.6635 2.5745 -2.0385 -0.7058

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