GENERAL INFO

Title: tCo-Cl+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320133
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C27H40ClN3O10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2429.87901463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2590 -2.3639 1.9223 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9222 -267.3270 -254.7212 5.0544 7.8689 2.3309

JOB |

Energies


Energy Value Units
HF -2429.8790146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2590 -2.3639 1.9223 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9223 -267.3269 -254.7212 5.0542 7.8690 2.3310

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2430.02974340 Eh

Energy Value Units
HF -2430.0297434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4772 -2.8077 2.1741 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1652 -275.2825 -260.8264 6.1043 9.0617 1.7965

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License