GENERAL INFO

Title: Cz
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114331
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C44H24ClN5
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: -2425.37788096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.1004 0.0002 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0310 -279.9077 -262.7047 -0.0018 -22.4013 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2425.37788096 Eh
Zero-point correction 0.559216 Eh
Thermal correction to Energy 0.596500 Eh
Thermal correction to Enthalpy 0.597444 Eh
Thermal correction to Gibbs Free Energy 0.487584 Eh
Sum of electronic and zero-point Energies -2424.818665 Eh
Sum of electronic and thermal Energies -2424.781381 Eh
Sum of electronic and thermal Enthalpies -2424.780437 Eh
Sum of electronic and thermal Free Energies -2424.890297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.1004 0.0002 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.0308 -279.9077 -262.7047 -0.0019 -22.4013 0.0023

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