GENERAL INFO

Title: P1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248829
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C48H51BO3P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2920.32992914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5937 2.1981 -3.6988 4.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3135 -332.4144 -342.7939 9.7904 -6.8878 -0.6017

JOB |

Energies

Energy Value Units
SCF Done: -2920.32992914 Eh
Zero-point correction 0.876561 Eh
Thermal correction to Energy 0.929202 Eh
Thermal correction to Enthalpy 0.930147 Eh
Thermal correction to Gibbs Free Energy 0.786074 Eh
Sum of electronic and zero-point Energies -2919.453368 Eh
Sum of electronic and thermal Energies -2919.400727 Eh
Sum of electronic and thermal Enthalpies -2919.399783 Eh
Sum of electronic and thermal Free Energies -2919.543855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5937 2.1981 -3.6988 4.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3134 -332.4142 -342.7939 9.7904 -6.8878 -0.6017

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