GENERAL INFO

Title: tCo-H+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320140
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C11H25N3O10
Calculation type: Single point Structure
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies


Energy Value Units
HF -1351.0320899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4021 5.5436 -0.0568 6.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2384 -199.8575 -144.7719 21.2370 1.5362 -4.4397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.19131881 Eh

Energy Value Units
HF -1351.1913188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3783 6.3821 -0.0789 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3334 -214.1891 -152.0641 23.6695 1.0503 -4.3189

Final Excitation Energies

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

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