GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-05-c2 2i-ptbu2cy-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1711
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: -1731.19818460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -5.1732 -0.2621 5.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3226 -210.5510 -203.8682 8.0238 1.9267 5.7798

JOB |

Energies

Energy Value Units
SCF Done: -1731.19818460 Eh
Zero-point correction 0.593436 Eh
Thermal correction to Energy 0.629331 Eh
Thermal correction to Enthalpy 0.630275 Eh
Thermal correction to Gibbs Free Energy 0.528072 Eh
Sum of electronic and zero-point Energies -1730.604749 Eh
Sum of electronic and thermal Energies -1730.568854 Eh
Sum of electronic and thermal Enthalpies -1730.567910 Eh
Sum of electronic and thermal Free Energies -1730.670113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -5.1732 -0.2621 5.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3222 -210.5509 -203.8682 8.0238 1.9267 5.7797

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