GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-opt 3j-iprjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.04383815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1950 -2.5488 -0.2640 4.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1106 -235.2464 -227.6402 -1.1260 -1.6724 -4.4195

JOB |

Energies

Energy Value Units
SCF Done: -1956.04383815 Eh
Zero-point correction 0.573994 Eh
Thermal correction to Energy 0.613715 Eh
Thermal correction to Enthalpy 0.614659 Eh
Thermal correction to Gibbs Free Energy 0.502639 Eh
Sum of electronic and zero-point Energies -1955.469844 Eh
Sum of electronic and thermal Energies -1955.430123 Eh
Sum of electronic and thermal Enthalpies -1955.429179 Eh
Sum of electronic and thermal Free Energies -1955.541199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1950 -2.5488 -0.2640 4.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1105 -235.2464 -227.6401 -1.1259 -1.6724 -4.4195

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