GENERAL INFO

Title: int8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114339
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: -2648.78351932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9810 -2.1538 -0.8830 9.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1245 -291.7266 -300.0487 23.8499 3.1935 -11.1505

JOB |

Energies

Energy Value Units
SCF Done: -2648.78351932 Eh
Zero-point correction 0.877824 Eh
Thermal correction to Energy 0.927454 Eh
Thermal correction to Enthalpy 0.928398 Eh
Thermal correction to Gibbs Free Energy 0.797068 Eh
Sum of electronic and zero-point Energies -2647.905695 Eh
Sum of electronic and thermal Energies -2647.856066 Eh
Sum of electronic and thermal Enthalpies -2647.855122 Eh
Sum of electronic and thermal Free Energies -2647.986451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9810 -2.1538 -0.8830 9.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1246 -291.7266 -300.0487 23.8499 3.1935 -11.1505

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