GENERAL INFO

Title: int7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114338
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
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: -2648.80072584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5731 4.5854 -4.9295 9.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8742 -297.4061 -293.6375 8.8339 -28.6591 4.0808

JOB |

Energies

Energy Value Units
SCF Done: -2648.80072584 Eh
Zero-point correction 0.875888 Eh
Thermal correction to Energy 0.926374 Eh
Thermal correction to Enthalpy 0.927318 Eh
Thermal correction to Gibbs Free Energy 0.789831 Eh
Sum of electronic and zero-point Energies -2647.924838 Eh
Sum of electronic and thermal Energies -2647.874352 Eh
Sum of electronic and thermal Enthalpies -2647.873408 Eh
Sum of electronic and thermal Free Energies -2648.010895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5731 4.5854 -4.9295 9.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8738 -297.4061 -293.6376 8.8339 -28.6592 4.0808

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