GENERAL INFO

Title: carbostyril_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320113
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pearce, Harrison
Formula: C10H10N2O
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: -571.952627665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7191 2.6784 1.0947 9.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0464 -66.7255 -79.0872 18.8361 -4.8719 -1.0195

JOB |

Energies

Energy Value Units
SCF Done: -571.997870579 Eh

Energy Value Units
HF -571.9978706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1652 3.5093 1.2187 9.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8773 -68.8777 -81.0923 21.1655 -5.5023 -1.1572

Final Excitation Energies

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

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