GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-05-c2/3j-iprjohnphos-05-c2-opt 3j-iprjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.76423008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9646 -4.4926 0.0675 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5489 -221.2625 -219.6971 -5.4311 1.7554 8.8063

JOB |

Energies

Energy Value Units
SCF Done: -1879.76423008 Eh
Zero-point correction 0.550204 Eh
Thermal correction to Energy 0.587117 Eh
Thermal correction to Enthalpy 0.588062 Eh
Thermal correction to Gibbs Free Energy 0.481644 Eh
Sum of electronic and zero-point Energies -1879.214026 Eh
Sum of electronic and thermal Energies -1879.177113 Eh
Sum of electronic and thermal Enthalpies -1879.176168 Eh
Sum of electronic and thermal Free Energies -1879.282586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9646 -4.4926 0.0675 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5490 -221.2625 -219.6971 -5.4311 1.7554 8.8063

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