GENERAL INFO

Title: /3e-pcy3/3e-pcy3-15-t2/3e-pcy3-15-t2-opt 3e-pcy3-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4867
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: -1885.73006366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7205 1.4107 -1.7671 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1539 -227.6223 -230.6776 0.8594 -0.8094 -0.2765

JOB |

Energies

Energy Value Units
SCF Done: -1885.73006366 Eh
Zero-point correction 0.666550 Eh
Thermal correction to Energy 0.704527 Eh
Thermal correction to Enthalpy 0.705471 Eh
Thermal correction to Gibbs Free Energy 0.593657 Eh
Sum of electronic and zero-point Energies -1885.063513 Eh
Sum of electronic and thermal Energies -1885.025537 Eh
Sum of electronic and thermal Enthalpies -1885.024593 Eh
Sum of electronic and thermal Free Energies -1885.136407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7205 1.4107 -1.7671 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1543 -227.6222 -230.6775 0.8595 -0.8093 -0.2765

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