GENERAL INFO

Title: tCo-Cl+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320134
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C11H24ClN3O10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1810.64003700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 6.0309 -3.2300 6.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3121 -200.5170 -161.8635 4.7414 20.9663 7.1340

JOB |

Energies


Energy Value Units
HF -1810.640037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 6.0309 -3.2300 6.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3121 -200.5170 -161.8635 4.7413 20.9663 7.1340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1810.80780714 Eh

Energy Value Units
HF -1810.8078071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1901 6.7097 -3.5359 7.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1191 -214.3713 -169.5317 5.1206 21.6318 6.9004

Final Excitation Energies

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

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