GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-76-hc2 2j-ptbu3-76-hc2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1591
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: -1962.72932482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0107 -5.0655 -1.1937 6.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5163 -265.3366 -240.1560 -3.2153 -0.2610 4.8062

JOB |

Energies

Energy Value Units
SCF Done: -1962.72932482 Eh
Zero-point correction 0.676144 Eh
Thermal correction to Energy 0.717853 Eh
Thermal correction to Enthalpy 0.718797 Eh
Thermal correction to Gibbs Free Energy 0.606555 Eh
Sum of electronic and zero-point Energies -1962.053181 Eh
Sum of electronic and thermal Energies -1962.011472 Eh
Sum of electronic and thermal Enthalpies -1962.010528 Eh
Sum of electronic and thermal Free Energies -1962.122770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0107 -5.0655 -1.1937 6.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5161 -265.3365 -240.1560 -3.2153 -0.2611 4.8062

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