GENERAL INFO

Title: DEA_tC_C-like_I_Trimer_pair_sp_ONIOM_abs_QM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478298
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C69H82N22O32P4S
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: -4 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -1724.86845862 Eh
low model -0.433491626914 Eh
high model -1723.718420069111 Eh
low real 87.041631600307 Eh
Oniom : Extrapolated energy -1636.243296841891 Eh

Energy Value Units
HF -1.5835302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 -20.7342 3.7241 21.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-1052.8076 -460.1313 -356.7108 31.8514 -51.1004 -13.0064

JOB |

Energies

Energy Value Units
SCF Done: -1724.86845862 Eh
low model -0.433491626914 Eh
high model -1723.615336819081 Eh
low real 87.041631600301 Eh
Oniom : Extrapolated energy -1636.140213591866 Eh

Energy Value Units
HF -1.5835302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9512 -20.7342 3.7241 21.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-1052.8076 -460.1313 -356.7108 31.8514 -51.1004 -13.0064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1724.21730371 Eh
low model -0.433491626914 Eh
high model -1722.938362854546 Eh
low real 87.041631600301 Eh
Oniom : Extrapolated energy -1635.463239627331 Eh

Energy Value Units
HF -1.5835302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 -20.4156 3.7399 21.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-1050.8905 -461.5957 -357.2597 32.2177 -50.9464 -13.2795

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License