GENERAL INFO

Title: /3e-pcy3/3e-pcy3-13-t1/3e-pcy3-13-t1-opt 3e-pcy3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.72321019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 -0.1155 1.1376 3.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5585 -227.2673 -231.7156 5.1288 -1.5893 1.8353

JOB |

Energies

Energy Value Units
SCF Done: -1885.72321019 Eh
Zero-point correction 0.666690 Eh
Thermal correction to Energy 0.704177 Eh
Thermal correction to Enthalpy 0.705121 Eh
Thermal correction to Gibbs Free Energy 0.597591 Eh
Sum of electronic and zero-point Energies -1885.056520 Eh
Sum of electronic and thermal Energies -1885.019033 Eh
Sum of electronic and thermal Enthalpies -1885.018089 Eh
Sum of electronic and thermal Free Energies -1885.125619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 -0.1155 1.1376 3.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5583 -227.2672 -231.7155 5.1288 -1.5894 1.8352

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