GENERAL INFO

Title: tCo-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320141
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C27H41N3O10
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: -1970.24098635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 4.0275 1.2035 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8937 -244.7397 -245.2399 -12.4169 -10.5978 -3.1570

JOB |

Energies


Energy Value Units
HF -1970.2409863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8485 4.0276 1.2035 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8936 -244.7396 -245.2399 -12.4169 -10.5978 -3.1569

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1970.39238064 Eh

Energy Value Units
HF -1970.3923806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8534 4.6716 1.4438 5.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2803 -251.8823 -250.6921 -12.6350 -11.6572 -2.9152

Final Excitation Energies

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

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