GENERAL INFO

Title: 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248820
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C47H51BO2P2Pd
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: -2806.96258771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 4.5235 -2.3864 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5675 -325.7256 -320.1729 2.4578 1.1770 7.1179

JOB |

Energies

Energy Value Units
SCF Done: -2806.96258771 Eh
Zero-point correction 0.866286 Eh
Thermal correction to Energy 0.917172 Eh
Thermal correction to Enthalpy 0.918116 Eh
Thermal correction to Gibbs Free Energy 0.778750 Eh
Sum of electronic and zero-point Energies -2806.096302 Eh
Sum of electronic and thermal Energies -2806.045416 Eh
Sum of electronic and thermal Enthalpies -2806.044472 Eh
Sum of electronic and thermal Free Energies -2806.183838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 4.5236 -2.3864 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.5674 -325.7254 -320.1730 2.4578 1.1770 7.1180

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