GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-opt 3k-phjohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.86918912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8249 0.1476 2.6246 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9422 -255.0687 -247.8595 0.5656 1.5122 7.5167

JOB |

Energies

Energy Value Units
SCF Done: -2181.86918912 Eh
Zero-point correction 0.567102 Eh
Thermal correction to Energy 0.608589 Eh
Thermal correction to Enthalpy 0.609533 Eh
Thermal correction to Gibbs Free Energy 0.490327 Eh
Sum of electronic and zero-point Energies -2181.302088 Eh
Sum of electronic and thermal Energies -2181.260600 Eh
Sum of electronic and thermal Enthalpies -2181.259656 Eh
Sum of electronic and thermal Free Energies -2181.378862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8249 0.1476 2.6247 5.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9423 -255.0686 -247.8594 0.5655 1.5120 7.5167

Report data Creative Commons License
This HTML file Creative Commons License