GENERAL INFO

Title: DEA_tC_T-like_I_Trimer_pair_sp_ONIOM_abs_ONIOM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478304
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C69H82N22O32P4S
Calculation type: Single point Structure
Method(s): ONIOM CAM-B3LYP TD-FC Aug-CC-pVDZ UFF B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -1724.18525536 Eh
low model -0.521652287981 Eh
high model -1722.909969571607 Eh
low real 86.966774465525 Eh
Oniom : Extrapolated energy -1635.421542818101 Eh

Energy Value Units
HF -1.6716924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8438 16.2127 4.2833 17.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-1031.9947 -459.6476 -355.9781 71.7636 57.2673 18.1862

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1724.83776198 Eh
low model -0.521652287981 Eh
high model -1723.582651432446 Eh
low real 86.966774465525 Eh
Oniom : Extrapolated energy -1636.094224678941 Eh

Energy Value Units
HF -1.6716924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6440 16.6065 4.2908 17.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-1033.5539 -457.7890 -355.4329 72.1048 57.5026 18.0655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1724.83776198 Eh
low model -0.521652287981 Eh
high model -1723.687721830181 Eh
low real 86.966774465525 Eh
Oniom : Extrapolated energy -1636.199295076676 Eh

Energy Value Units
HF -1.6716924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6440 16.6065 4.2908 17.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-1033.5539 -457.7890 -355.4329 72.1048 57.5026 18.0655

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