GENERAL INFO

Title: /AB-DB Dyes - HT33342 +1 Dyes - HT33342 +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500305
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H29N6O
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: -1450.02678358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.9657 23.1012 -3.1987 46.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
242.3901 -148.6006 -188.4193 -85.0673 58.4426 -9.7892

JOB |

Energies

Energy Value Units
SCF Done: -1450.02678358 Eh
Zero-point correction 0.530126 Eh
Thermal correction to Energy 0.558779 Eh
Thermal correction to Enthalpy 0.559723 Eh
Thermal correction to Gibbs Free Energy 0.468347 Eh
Sum of electronic and zero-point Energies -1449.496657 Eh
Sum of electronic and thermal Energies -1449.468005 Eh
Sum of electronic and thermal Enthalpies -1449.467061 Eh
Sum of electronic and thermal Free Energies -1449.558436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.9657 23.1012 -3.1987 46.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
242.3902 -148.6005 -188.4193 -85.0673 58.4427 -9.7892

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