GENERAL INFO

Title: adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320116
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C5H5N5
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: -467.396202453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2406 -1.6070 0.0868 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6105 -55.1789 -58.1179 8.6065 -0.1744 -0.2042

JOB |

Energies


Energy Value Units
HF -467.3962025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2406 -1.6070 0.0868 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6105 -55.1789 -58.1179 8.6065 -0.1744 -0.2042

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -467.433850150 Eh

Energy Value Units
HF -467.4338502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 -1.4867 0.0911 2.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0569 -58.0383 -59.9363 8.2125 -0.1896 -0.2228

Final Excitation Energies

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

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