GENERAL INFO

Title: int5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
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: -2648.67339753 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5403 3.1056 -1.9519 6.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7851 -266.9779 -268.4073 17.6647 -1.6339 3.9771

JOB |

Energies

Energy Value Units
SCF Done: -2648.67339753 Eh
Zero-point correction 0.874818 Eh
Thermal correction to Energy 0.925710 Eh
Thermal correction to Enthalpy 0.926654 Eh
Thermal correction to Gibbs Free Energy 0.790231 Eh
Sum of electronic and zero-point Energies -2647.798579 Eh
Sum of electronic and thermal Energies -2647.747688 Eh
Sum of electronic and thermal Enthalpies -2647.746744 Eh
Sum of electronic and thermal Free Energies -2647.883167 Eh

Spin

S^2

S**2 before annihilation = 0.7728

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5403 3.1056 -1.9519 6.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7852 -266.9779 -268.4073 17.6646 -1.6339 3.9771

Report data Creative Commons License
This HTML file Creative Commons License