GENERAL INFO

Title: int6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114337
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: -2648.79499273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9163 -8.0573 0.5639 14.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4385 -312.3126 -295.1990 12.6621 -5.2884 16.8406

JOB |

Energies

Energy Value Units
SCF Done: -2648.79499273 Eh
Zero-point correction 0.874207 Eh
Thermal correction to Energy 0.924666 Eh
Thermal correction to Enthalpy 0.925610 Eh
Thermal correction to Gibbs Free Energy 0.792409 Eh
Sum of electronic and zero-point Energies -2647.920786 Eh
Sum of electronic and thermal Energies -2647.870327 Eh
Sum of electronic and thermal Enthalpies -2647.869382 Eh
Sum of electronic and thermal Free Energies -2648.002584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9163 -8.0573 0.5638 14.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4386 -312.3126 -295.1990 12.6621 -5.2884 16.8406

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