GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-21-t4/3j-iprjohnphos-21-t4-opt 3j-iprjohnphos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4463
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: -1703.98771639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5429 -0.5248 -1.1807 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8465 -195.0907 -220.3949 -0.9699 0.7551 -1.0416

JOB |

Energies

Energy Value Units
SCF Done: -1703.98771639 Eh
Zero-point correction 0.524591 Eh
Thermal correction to Energy 0.558795 Eh
Thermal correction to Enthalpy 0.559739 Eh
Thermal correction to Gibbs Free Energy 0.459627 Eh
Sum of electronic and zero-point Energies -1703.463126 Eh
Sum of electronic and thermal Energies -1703.428922 Eh
Sum of electronic and thermal Enthalpies -1703.427977 Eh
Sum of electronic and thermal Free Energies -1703.528089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5429 -0.5248 -1.1807 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8465 -195.0907 -220.3949 -0.9699 0.7551 -1.0416

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