GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-13-t1 9e-pcbu3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/448
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.21597330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5782 -2.6725 -0.1734 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0422 -200.7866 -188.3245 2.0057 -4.4256 2.9930

JOB |

Energies

Energy Value Units
SCF Done: -1650.21597330 Eh
Zero-point correction 0.494042 Eh
Thermal correction to Energy 0.525832 Eh
Thermal correction to Enthalpy 0.526776 Eh
Thermal correction to Gibbs Free Energy 0.431316 Eh
Sum of electronic and zero-point Energies -1649.721931 Eh
Sum of electronic and thermal Energies -1649.690141 Eh
Sum of electronic and thermal Enthalpies -1649.689197 Eh
Sum of electronic and thermal Free Energies -1649.784658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5782 -2.6725 -0.1733 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0424 -200.7866 -188.3245 2.0058 -4.4256 2.9930

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