GENERAL INFO

Title: /3h-ruphos/3h-ruphos-13-t1 3h-ruphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.32262501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4332 -3.2954 0.3755 3.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.8575 -317.0865 -296.6797 2.4237 0.6371 5.9703

JOB |

Energies

Energy Value Units
SCF Done: -2498.33342479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9451 -4.1664 0.2817 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1145 -315.4221 -295.7844 9.4582 -3.6886 5.8707

JOB |

Energies

Energy Value Units
SCF Done: -2498.33342479 Eh
Zero-point correction 0.849807 Eh
Thermal correction to Energy 0.901563 Eh
Thermal correction to Enthalpy 0.902507 Eh
Thermal correction to Gibbs Free Energy 0.765598 Eh
Sum of electronic and zero-point Energies -2497.483617 Eh
Sum of electronic and thermal Energies -2497.431862 Eh
Sum of electronic and thermal Enthalpies -2497.430918 Eh
Sum of electronic and thermal Free Energies -2497.567827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9450 -4.1665 0.2816 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1146 -315.4221 -295.7844 9.4584 -3.6885 5.8707

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