GENERAL INFO

Title: int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C31H45NO3P2Pd
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2299.63767176 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9024 -2.4557 1.7298 9.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9253 -214.2678 -226.7939 -11.7193 1.3587 3.6413

JOB |

Energies

Energy Value Units
SCF Done: -2299.63767176 Eh
Zero-point correction 0.707922 Eh
Thermal correction to Energy 0.749902 Eh
Thermal correction to Enthalpy 0.750846 Eh
Thermal correction to Gibbs Free Energy 0.635445 Eh
Sum of electronic and zero-point Energies -2298.929750 Eh
Sum of electronic and thermal Energies -2298.887770 Eh
Sum of electronic and thermal Enthalpies -2298.886826 Eh
Sum of electronic and thermal Free Energies -2299.002227 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9024 -2.4557 1.7298 9.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9253 -214.2678 -226.7939 -11.7193 1.3587 3.6413

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