GENERAL INFO

Title: DEA_tC_C-like_ss_TD-CAM-B3LYP_abs_ONIOM_sp_QM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478301
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C39H46N14O14P2S
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: -2 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -1236.24349299 Eh
low model -0.207958772737 Eh
high model -1235.417609997275 Eh
low real 0.189886463916 Eh
Oniom : Extrapolated energy -1235.019764760623 Eh

Energy Value Units
HF -0.905787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.6581 -4.5224 -2.6793 26.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8815 -241.3700 -168.0350 50.6406 8.3706 29.3826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1236.68076679 Eh
low model -0.207958772737 Eh
high model -1235.982938589323 Eh
low real 0.189886463916 Eh
Oniom : Extrapolated energy -1235.585093352671 Eh

Energy Value Units
HF -0.905787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.8857 -4.7679 -2.6760 26.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5712 -240.8857 -167.6587 51.3654 8.5710 29.6805

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