GENERAL INFO

Title: /3a-pph3/3a-pph3-41-p1-boh3/3a-pph3-41-p1-boh3-opt 3a-pph3-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5163
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H41BO4P2Pd
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: -2909.71207690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2997 5.6824 1.4841 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.9317 -334.2672 -315.3115 -0.3481 0.5559 1.9228

JOB |

Energies

Energy Value Units
SCF Done: -2909.71750639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3369 6.0925 1.0727 6.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.4226 -331.3936 -313.6600 0.9690 0.0064 -0.5618

JOB |

Energies

Energy Value Units
SCF Done: -2909.71750639 Eh
Zero-point correction 0.733481 Eh
Thermal correction to Energy 0.784921 Eh
Thermal correction to Enthalpy 0.785865 Eh
Thermal correction to Gibbs Free Energy 0.643927 Eh
Sum of electronic and zero-point Energies -2908.984026 Eh
Sum of electronic and thermal Energies -2908.932585 Eh
Sum of electronic and thermal Enthalpies -2908.931641 Eh
Sum of electronic and thermal Free Energies -2909.073579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3369 6.0925 1.0727 6.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.4232 -331.3938 -313.6601 0.9691 0.0062 -0.5617

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