GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-opt 3g-ptbu2cy-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H39O2PPd
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: -1555.42836320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6238 1.3943 -0.6783 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2472 -192.4205 -194.5276 -4.9046 4.0579 7.1368

JOB |

Energies

Energy Value Units
SCF Done: -1555.42836320 Eh
Zero-point correction 0.567573 Eh
Thermal correction to Energy 0.600705 Eh
Thermal correction to Enthalpy 0.601650 Eh
Thermal correction to Gibbs Free Energy 0.506362 Eh
Sum of electronic and zero-point Energies -1554.860790 Eh
Sum of electronic and thermal Energies -1554.827658 Eh
Sum of electronic and thermal Enthalpies -1554.826714 Eh
Sum of electronic and thermal Free Energies -1554.922001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 1.3943 -0.6783 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2473 -192.4206 -194.5277 -4.9045 4.0579 7.1368

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