GENERAL INFO

Title: tCo-CN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320059
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C12H24N4O10
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: -1443.27957835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5880 10.7713 2.1384 11.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6272 -208.6567 -158.8582 24.9368 17.7735 -10.3224

JOB |

Energies


Energy Value Units
HF -1443.2795783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5880 10.7713 2.1384 11.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6272 -208.6567 -158.8582 24.9367 17.7736 -10.3224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1443.45315897 Eh

Energy Value Units
HF -1443.453159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4262 11.6062 2.3047 12.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3257 -222.7894 -166.7492 25.6461 18.1153 -10.3837

Final Excitation Energies

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

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