GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-45-p1-h2o/3j-iprjohnphos-45-p1-h2o-opt 3j-iprjohnphos-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
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: -2743.52157471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8603 3.3218 -1.2570 6.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.5066 -321.7779 -319.0657 -2.6937 -1.4814 3.1428

JOB |

Energies

Energy Value Units
SCF Done: -2743.52157471 Eh
Zero-point correction 0.879883 Eh
Thermal correction to Energy 0.935145 Eh
Thermal correction to Enthalpy 0.936089 Eh
Thermal correction to Gibbs Free Energy 0.792436 Eh
Sum of electronic and zero-point Energies -2742.641691 Eh
Sum of electronic and thermal Energies -2742.586430 Eh
Sum of electronic and thermal Enthalpies -2742.585485 Eh
Sum of electronic and thermal Free Energies -2742.729139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8603 3.3218 -1.2570 6.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.5066 -321.7776 -319.0656 -2.6936 -1.4815 3.1428

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