GENERAL INFO

Title: Cz_TDDFT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114329
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C44H24ClN5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC
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: -2425.36930718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -2.7442 0.0005 2.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3096 -287.1847 -256.5236 0.0177 -16.8470 0.0195

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2425.36930718 Eh
Zero-point correction 0.553563 Eh
Thermal correction to Energy 0.591738 Eh
Thermal correction to Enthalpy 0.592682 Eh
Thermal correction to Gibbs Free Energy 0.478357 Eh
Sum of electronic and zero-point Energies -2424.739809 Eh
Sum of electronic and thermal Energies -2424.701634 Eh
Sum of electronic and thermal Enthalpies -2424.700690 Eh
Sum of electronic and thermal Free Energies -2424.815014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -2.7442 0.0005 2.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.3097 -287.1846 -256.5236 0.0177 -16.8471 0.0195

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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