GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-opt 3g-ptbu2cy-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.15955326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4252 -2.0968 1.9713 4.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1710 -211.0590 -204.9979 -1.7550 0.9776 3.9948

JOB |

Energies

Energy Value Units
SCF Done: -1731.15955326 Eh
Zero-point correction 0.592711 Eh
Thermal correction to Energy 0.628632 Eh
Thermal correction to Enthalpy 0.629576 Eh
Thermal correction to Gibbs Free Energy 0.527110 Eh
Sum of electronic and zero-point Energies -1730.566842 Eh
Sum of electronic and thermal Energies -1730.530921 Eh
Sum of electronic and thermal Enthalpies -1730.529977 Eh
Sum of electronic and thermal Free Energies -1730.632443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4252 -2.0968 1.9713 4.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1709 -211.0590 -204.9979 -1.7550 0.9776 3.9949

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