GENERAL INFO

Title: ABN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320118
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pearce, Harrison
Formula: C17H35N3O9
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: -1510.54695831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5950 -15.4357 3.3084 16.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4481 -192.4301 -201.8110 2.0872 17.9891 -6.2396

JOB |

Energies

Energy Value Units
SCF Done: -1510.54695831 Eh

Energy Value Units
HF -1510.5469583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5950 -15.4357 3.3084 16.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4480 -192.4301 -201.8110 2.0872 17.9891 -6.2396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.71659715 Eh

Energy Value Units
HF -1510.7165971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0157 -16.4750 3.3328 18.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2868 -200.6197 -211.9352 5.8450 19.0128 -6.4172

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License