GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-16-t2-h2o 9d-mejohnphos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/499
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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: -1799.11584199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1512 -0.2302 1.6929 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9754 -200.9811 -203.3477 1.8693 2.5995 2.1580

JOB |

Energies

Energy Value Units
SCF Done: -1799.11584199 Eh
Zero-point correction 0.462471 Eh
Thermal correction to Energy 0.497027 Eh
Thermal correction to Enthalpy 0.497971 Eh
Thermal correction to Gibbs Free Energy 0.395279 Eh
Sum of electronic and zero-point Energies -1798.653371 Eh
Sum of electronic and thermal Energies -1798.618815 Eh
Sum of electronic and thermal Enthalpies -1798.617871 Eh
Sum of electronic and thermal Free Energies -1798.720563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1512 -0.2302 1.6929 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9752 -200.9810 -203.3476 1.8693 2.5996 2.1580

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