GENERAL INFO

Title: /TD-DFT_and_CREST conf7-TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479877
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C22H20O
Calculation type: Single point Structure
Method(s): RCAM-B3LYP TD-FC RwB97XD RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.300126367 Eh

Energy Value Units
HF -925.3001264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 0.3370 -3.3974 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3461 -119.0421 -143.1610 -0.5696 6.7105 2.9655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.508756668 Eh

Energy Value Units
HF -925.5087567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 0.3390 -3.3466 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0391 -116.9791 -141.5321 -0.5017 6.4024 2.9059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.438550229 Eh

Energy Value Units
HF -925.4385502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0863 0.3789 -3.3157 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4707 -117.4447 -142.3549 -0.5398 6.1925 2.8762

Final Excitation Energies

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

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