GENERAL INFO

Title: /TD-DFT_and_CREST conf11-TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479881
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: -925.299258903 Eh

Energy Value Units
HF -925.2992589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3291 -0.2032 3.4852 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1896 -128.4796 -136.4419 -6.2570 9.0177 -6.4553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.508203215 Eh

Energy Value Units
HF -925.5082032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 -0.1868 3.4286 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8741 -126.7037 -134.5812 -6.4087 8.7758 -6.5787

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -925.437976078 Eh

Energy Value Units
HF -925.4379761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 -0.1529 3.4021 3.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2999 -127.4297 -135.1899 -6.4807 8.6543 -6.7155

Final Excitation Energies

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

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