GENERAL INFO

Title: /AB-DB Dyes - Acriflavine +1 Dyes - Acriflavine +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499804
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H20N3
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -824.026187415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 2.9507 -0.0543 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7196 -85.7928 -120.7670 -0.1435 0.4451 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -824.026187415 Eh
Zero-point correction 0.342633 Eh
Thermal correction to Energy 0.361199 Eh
Thermal correction to Enthalpy 0.362143 Eh
Thermal correction to Gibbs Free Energy 0.296180 Eh
Sum of electronic and zero-point Energies -823.683554 Eh
Sum of electronic and thermal Energies -823.664989 Eh
Sum of electronic and thermal Enthalpies -823.664045 Eh
Sum of electronic and thermal Free Energies -823.730007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 2.9507 -0.0543 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7195 -85.7928 -120.7670 -0.1435 0.4451 -1.9031

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