GENERAL INFO

Title: adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320117
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: -467.404559799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9640 -1.6589 0.6906 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6854 -55.7189 -58.0926 9.2267 -1.4248 -1.5879

JOB |

Energies


Energy Value Units
HF -467.4045598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9640 -1.6589 0.6906 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6854 -55.7190 -58.0926 9.2267 -1.4248 -1.5879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -467.443528004 Eh

Energy Value Units
HF -467.443528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3241 -1.5317 0.7777 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0809 -58.9385 -59.9891 8.9640 -1.6240 -1.8133

Final Excitation Energies

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

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