GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-03-c1 9d-mejohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/525
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.79519004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8215 -0.3116 0.7583 5.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2729 -193.7139 -194.8446 -8.1766 -3.8425 -6.3519

JOB |

Energies

Energy Value Units
SCF Done: -1722.79519004 Eh
Zero-point correction 0.438452 Eh
Thermal correction to Energy 0.470032 Eh
Thermal correction to Enthalpy 0.470977 Eh
Thermal correction to Gibbs Free Energy 0.377494 Eh
Sum of electronic and zero-point Energies -1722.356738 Eh
Sum of electronic and thermal Energies -1722.325158 Eh
Sum of electronic and thermal Enthalpies -1722.324214 Eh
Sum of electronic and thermal Free Energies -1722.417696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8215 -0.3116 0.7584 5.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2728 -193.7138 -194.8445 -8.1767 -3.8426 -6.3518

Report data Creative Commons License
This HTML file Creative Commons License