GENERAL INFO

Title: /TD-DFT_and_CREST conf5-TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479875
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: -925.298565741 Eh

Energy Value Units
HF -925.2985657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3008 2.9660 0.0158 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7386 -144.3157 -124.1426 0.3025 4.0681 -2.3105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.508816539 Eh

Energy Value Units
HF -925.5088165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2700 2.9274 0.0445 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6338 -142.3964 -122.3793 0.4347 4.1876 -2.4607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.438148425 Eh

Energy Value Units
HF -925.4381484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1883 2.9092 0.0520 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1084 -142.9522 -123.2069 0.4694 4.3157 -2.5826

Final Excitation Energies

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

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