GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-15-t2 9e-pcbu3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/444
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: -1650.22276513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2983 -2.0572 1.8860 5.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7964 -190.0763 -193.2399 -1.0501 2.2810 -0.7767

JOB |

Energies

Energy Value Units
SCF Done: -1650.22276513 Eh
Zero-point correction 0.493981 Eh
Thermal correction to Energy 0.526294 Eh
Thermal correction to Enthalpy 0.527238 Eh
Thermal correction to Gibbs Free Energy 0.427204 Eh
Sum of electronic and zero-point Energies -1649.728784 Eh
Sum of electronic and thermal Energies -1649.696471 Eh
Sum of electronic and thermal Enthalpies -1649.695527 Eh
Sum of electronic and thermal Free Energies -1649.795561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2983 -2.0572 1.8861 5.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7963 -190.0764 -193.2399 -1.0500 2.2810 -0.7766

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