GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-11-c4/3j-iprjohnphos-11-c4-opt 3j-iprjohnphos-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4483
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H33O2PPd
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: -1703.98319368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 -3.7172 3.2089 5.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5400 -206.8981 -207.9670 0.5601 8.1708 3.7171

JOB |

Energies

Energy Value Units
SCF Done: -1703.98319368 Eh
Zero-point correction 0.525922 Eh
Thermal correction to Energy 0.559295 Eh
Thermal correction to Enthalpy 0.560239 Eh
Thermal correction to Gibbs Free Energy 0.463190 Eh
Sum of electronic and zero-point Energies -1703.457272 Eh
Sum of electronic and thermal Energies -1703.423899 Eh
Sum of electronic and thermal Enthalpies -1703.422955 Eh
Sum of electronic and thermal Free Energies -1703.520003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1892 -3.7172 3.2089 5.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5400 -206.8981 -207.9669 0.5601 8.1708 3.7171

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