GENERAL INFO

Title: /2k-pad3/2k-pad3-15-t2 2k-pad3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2535
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: -2349.38495880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 2.2403 -2.2837 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9135 -295.6375 -304.4176 -1.8958 -2.1442 1.3665

JOB |

Energies

Energy Value Units
SCF Done: -2349.38495880 Eh
Zero-point correction 0.881105 Eh
Thermal correction to Energy 0.923515 Eh
Thermal correction to Enthalpy 0.924460 Eh
Thermal correction to Gibbs Free Energy 0.808297 Eh
Sum of electronic and zero-point Energies -2348.503854 Eh
Sum of electronic and thermal Energies -2348.461443 Eh
Sum of electronic and thermal Enthalpies -2348.460499 Eh
Sum of electronic and thermal Free Energies -2348.576662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 2.2404 -2.2837 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9137 -295.6375 -304.4176 -1.8955 -2.1441 1.3664

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