GENERAL INFO

Title: /AB-DB Dyes - Proflavine 0 Dyes - Proflavine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500628
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H11N3
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -666.321430772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.5172 -2.3347 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4332 -79.4511 -97.9158 -0.0013 -0.0049 -3.0268

JOB |

Energies

Energy Value Units
SCF Done: -666.321430772 Eh
Zero-point correction 0.215433 Eh
Thermal correction to Energy 0.227711 Eh
Thermal correction to Enthalpy 0.228655 Eh
Thermal correction to Gibbs Free Energy 0.177691 Eh
Sum of electronic and zero-point Energies -666.105998 Eh
Sum of electronic and thermal Energies -666.093720 Eh
Sum of electronic and thermal Enthalpies -666.092776 Eh
Sum of electronic and thermal Free Energies -666.143739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.5172 -2.3347 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4331 -79.4511 -97.9158 -0.0013 -0.0049 -3.0268

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