GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-13-t1/3j-iprjohnphos-13-t1-opt 3j-iprjohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4479
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: -1879.72261274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 0.0409 1.5803 3.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7030 -216.9687 -231.1621 1.6306 -6.3082 -3.5131

JOB |

Energies

Energy Value Units
SCF Done: -1879.72261274 Eh
Zero-point correction 0.549065 Eh
Thermal correction to Energy 0.586105 Eh
Thermal correction to Enthalpy 0.587049 Eh
Thermal correction to Gibbs Free Energy 0.482441 Eh
Sum of electronic and zero-point Energies -1879.173548 Eh
Sum of electronic and thermal Energies -1879.136508 Eh
Sum of electronic and thermal Enthalpies -1879.135563 Eh
Sum of electronic and thermal Free Energies -1879.240172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 0.0409 1.5803 3.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7030 -216.9687 -231.1621 1.6305 -6.3082 -3.5131

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