GENERAL INFO

Title: /TD-DFT_and_CREST conf8bis-TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479879
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: -925.299596428 Eh

Energy Value Units
HF -925.2995964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8586 2.2329 -2.3014 3.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6399 -127.7877 -137.7728 -2.8032 -2.8412 -4.9930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.508530552 Eh

Energy Value Units
HF -925.5085306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8317 2.2057 -2.2410 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2401 -126.0775 -136.0771 -2.9827 -2.8943 -5.2132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.438617400 Eh

Energy Value Units
HF -925.4386174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7995 2.1579 -2.2210 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2945 -126.8167 -136.9330 -3.1326 -2.9654 -5.4744

Final Excitation Energies

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

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