GENERAL INFO

Title: tCo-CN+8H2O_tdb3-gd3bj_ccpVTZ-augccpVTZ-ccpVQZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320058
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C12H24N4O10
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
SCF Done: -1443.78377400 Eh

Energy Value Units
HF -1443.783774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5366 11.3708 -2.2390 12.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6898 -216.8762 -163.0931 -25.9693 18.3310 10.5896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1443.81446666 Eh

Energy Value Units
HF -1443.8144667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4451 11.5948 -2.3241 12.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4913 -222.4995 -166.2959 -25.8108 18.1892 10.4110

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1443.90799081 Eh

Energy Value Units
HF -1443.9079908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4759 11.5185 -2.2627 12.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4257 -220.0232 -164.7738 -25.9051 18.3562 10.4931

Final Excitation Energies

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

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