GENERAL INFO

Title: tC-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C28H43N3O10S
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: -2407.78445142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3652 -4.6791 3.3310 6.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1110 -266.3666 -253.9605 -15.5745 13.8429 -6.4903

JOB |

Energies


Energy Value Units
HF -2407.7844514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3652 -4.6790 3.3310 6.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1106 -266.3666 -253.9605 -15.5744 13.8429 -6.4904

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2407.93894446 Eh

Energy Value Units
HF -2407.9389445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6103 -5.0585 3.5728 6.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2288 -275.1038 -259.5210 -16.3486 15.2977 -6.8711

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License