GENERAL INFO

Title: /3h-ruphos/3h-ruphos-22-c5 3h-ruphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2426
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.66604889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2925 6.5629 0.9839 6.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7913 -321.8252 -314.5648 -1.4924 1.4194 -12.1489

JOB |

Energies

Energy Value Units
SCF Done: -2574.66639405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 6.6105 0.9295 6.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8305 -321.2393 -314.3676 -1.4235 1.4962 -12.0706

JOB |

Energies

Energy Value Units
SCF Done: -2574.66639405 Eh
Zero-point correction 0.875801 Eh
Thermal correction to Energy 0.930480 Eh
Thermal correction to Enthalpy 0.931424 Eh
Thermal correction to Gibbs Free Energy 0.787126 Eh
Sum of electronic and zero-point Energies -2573.790594 Eh
Sum of electronic and thermal Energies -2573.735914 Eh
Sum of electronic and thermal Enthalpies -2573.734970 Eh
Sum of electronic and thermal Free Energies -2573.879268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1938 6.6104 0.9296 6.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8303 -321.2392 -314.3676 -1.4235 1.4963 -12.0706

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