GENERAL INFO

Title: /3e-pcy3/3e-pcy3-58-c2alt/3e-pcy3-58-c2alt-opt 3e-pcy3-58-c2alt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4807
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: -1885.76425965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5562 -4.0299 1.4216 5.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4506 -233.3299 -231.7149 6.1274 -4.3500 9.4765

JOB |

Energies

Energy Value Units
SCF Done: -1885.76425965 Eh
Zero-point correction 0.668365 Eh
Thermal correction to Energy 0.705827 Eh
Thermal correction to Enthalpy 0.706772 Eh
Thermal correction to Gibbs Free Energy 0.598213 Eh
Sum of electronic and zero-point Energies -1885.095894 Eh
Sum of electronic and thermal Energies -1885.058432 Eh
Sum of electronic and thermal Enthalpies -1885.057488 Eh
Sum of electronic and thermal Free Energies -1885.166047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5562 -4.0299 1.4216 5.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4510 -233.3299 -231.7151 6.1275 -4.3498 9.4765

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