GENERAL INFO

Title: /TD-DFT_and_CREST conf21-TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479883
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: -925.298215908 Eh

Energy Value Units
HF -925.2982159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8200 -0.4256 2.4291 3.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7303 -132.5880 -135.0635 -1.1088 4.0594 -1.3228

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.507250183 Eh

Energy Value Units
HF -925.5072502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8003 -0.4036 2.3825 3.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3864 -130.8306 -133.3105 -1.0020 4.1768 -1.5621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.437002397 Eh

Energy Value Units
HF -925.4370024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7411 -0.4207 2.3549 3.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5978 -131.6117 -134.0789 -0.8041 4.2166 -1.7396

Final Excitation Energies

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

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