GENERAL INFO

Title: /AB-DB Dyes - Propidium +2 Dyes - Propidium +2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499960
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H34N4
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1268.14721915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4717 -2.5395 -2.5607 15.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5742 -99.0153 -159.5361 -11.2508 0.7587 -10.9803

JOB |

Energies

Energy Value Units
SCF Done: -1268.14721915 Eh
Zero-point correction 0.570460 Eh
Thermal correction to Energy 0.599560 Eh
Thermal correction to Enthalpy 0.600504 Eh
Thermal correction to Gibbs Free Energy 0.510789 Eh
Sum of electronic and zero-point Energies -1267.576759 Eh
Sum of electronic and thermal Energies -1267.547659 Eh
Sum of electronic and thermal Enthalpies -1267.546715 Eh
Sum of electronic and thermal Free Energies -1267.636430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4717 -2.5395 -2.5607 15.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5743 -99.0153 -159.5361 -11.2509 0.7587 -10.9803

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