GENERAL INFO

Title: DEA_tC_C-like_G_Trimer_pair_sp_ONIOM_abs_QM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478296
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C69H83N23O32P4S
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: -1780.26611892 Eh
low model -0.426159037327 Eh
high model -1779.116473523496 Eh
low real 87.046558638206 Eh
Oniom : Extrapolated energy -1691.643755847962 Eh

Energy Value Units
HF -1.5758044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 -18.2017 3.5644 18.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-1068.3297 -461.4235 -364.3107 30.7030 -51.0009 -12.9014

JOB |

Energies

Energy Value Units
SCF Done: -1780.26611892 Eh
low model -0.426159037327 Eh
high model -1779.014575105176 Eh
low real 87.046558638208 Eh
Oniom : Extrapolated energy -1691.541857429641 Eh

Energy Value Units
HF -1.5758044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 -18.2017 3.5644 18.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-1068.3297 -461.4235 -364.3107 30.7030 -51.0009 -12.9014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1779.59472548 Eh
low model -0.426159037327 Eh
high model -1778.317221111598 Eh
low real 87.046558638208 Eh
Oniom : Extrapolated energy -1690.844503436064 Eh

Energy Value Units
HF -1.5758044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 -17.9958 3.5839 18.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-1065.8930 -462.9911 -364.8578 30.9166 -50.7865 -13.1601

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License