GENERAL INFO

Title: /AB-DB Dyes - Rhodamine-6G +1 Dyes - Rhodamine-6G +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500710
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C28H31N2O3
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: -1420.78365382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.6096 -28.9503 -1.1005 43.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
137.6385 12.0925 -179.0119 -206.6729 9.6235 25.4380

JOB |

Energies

Energy Value Units
SCF Done: -1420.78365382 Eh
Zero-point correction 0.537193 Eh
Thermal correction to Energy 0.569319 Eh
Thermal correction to Enthalpy 0.570263 Eh
Thermal correction to Gibbs Free Energy 0.471013 Eh
Sum of electronic and zero-point Energies -1420.246461 Eh
Sum of electronic and thermal Energies -1420.214335 Eh
Sum of electronic and thermal Enthalpies -1420.213391 Eh
Sum of electronic and thermal Free Energies -1420.312641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.6095 -28.9503 -1.1005 43.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
137.6384 12.0926 -179.0118 -206.6729 9.6236 25.4380

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