GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-34-ya/3j-iprjohnphos-34-ya-opt 3j-iprjohnphos-34-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4451
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: -1879.72138275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 -8.1799 -3.3350 9.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7576 -222.4229 -227.5787 -12.4807 -3.0978 -1.2549

JOB |

Energies

Energy Value Units
SCF Done: -1879.72138275 Eh
Zero-point correction 0.549803 Eh
Thermal correction to Energy 0.586153 Eh
Thermal correction to Enthalpy 0.587098 Eh
Thermal correction to Gibbs Free Energy 0.483550 Eh
Sum of electronic and zero-point Energies -1879.171580 Eh
Sum of electronic and thermal Energies -1879.135229 Eh
Sum of electronic and thermal Enthalpies -1879.134285 Eh
Sum of electronic and thermal Free Energies -1879.237833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 -8.1799 -3.3350 9.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7576 -222.4230 -227.5786 -12.4807 -3.0978 -1.2548

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