GENERAL INFO

Title: /3i-pad3/3i-pad3-13-t1/3i-pad3-13-t1-opt 3i-pad3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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: -2349.37324513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2069 -0.0638 0.2174 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2392 -303.0588 -295.2708 -9.7310 -4.5217 1.8618

JOB |

Energies

Energy Value Units
SCF Done: -2349.37324513 Eh
Zero-point correction 0.880534 Eh
Thermal correction to Energy 0.922979 Eh
Thermal correction to Enthalpy 0.923924 Eh
Thermal correction to Gibbs Free Energy 0.809466 Eh
Sum of electronic and zero-point Energies -2348.492711 Eh
Sum of electronic and thermal Energies -2348.450266 Eh
Sum of electronic and thermal Enthalpies -2348.449322 Eh
Sum of electronic and thermal Free Energies -2348.563779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2069 -0.0638 0.2174 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2393 -303.0588 -295.2709 -9.7311 -4.5218 1.8618

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