GENERAL INFO

Title: DEA_tC_T-like_ss_sp_ONIOM_abs_QM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478306
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C39H46N14O14P2S
Calculation type: Single point Structure
Method(s): ONIOM B3LYP Aug-CC-pVDZ UFF TD-FC CAM-B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -1236.67115637 Eh
low model -0.221083929931 Eh
high model -1235.975481084833 Eh
low real 0.176843975841 Eh
Oniom : Extrapolated energy -1235.577553179061 Eh

Energy Value Units
HF -0.9167592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4385 -4.0588 -0.2555 20.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0171 -246.2358 -165.8113 35.7151 8.8638 23.7356

JOB |

Energies

Energy Value Units
SCF Done: -1236.67115637 Eh
low model -0.221083929930 Eh
high model -1235.874583520977 Eh
low real 0.176843975845 Eh
Oniom : Extrapolated energy -1235.476655615201 Eh

Energy Value Units
HF -0.9167592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4385 -4.0588 -0.2555 20.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0171 -246.2358 -165.8113 35.7151 8.8638 23.7356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1236.23361830 Eh
low model -0.221083929930 Eh
high model -1235.417409113217 Eh
low real 0.176843975845 Eh
Oniom : Extrapolated energy -1235.019481207442 Eh

Energy Value Units
HF -0.9167592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1930 -3.8610 -0.2227 20.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4701 -246.6441 -166.2114 34.9179 8.5933 23.3912

Final Excitation Energies

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

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