GENERAL INFO

Title: anthocyanin-model-flavyliumcation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321968
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C15H11O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.031034375 Eh

JOB |

Energies

Energy Value Units
SCF Done: -878.031034375 Eh
Zero-point correction 0.233162 Eh
Thermal correction to Energy 0.247791 Eh
Thermal correction to Enthalpy 0.248735 Eh
Thermal correction to Gibbs Free Energy 0.191146 Eh
Sum of electronic and zero-point Energies -877.797872 Eh
Sum of electronic and thermal Energies -877.783244 Eh
Sum of electronic and thermal Enthalpies -877.782300 Eh
Sum of electronic and thermal Free Energies -877.839888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -3.9522 -0.0006 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7947 -87.1929 -110.6775 9.6346 0.0081 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -878.031034375 Eh

Energy Value Units
HF -878.0310344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -3.9522 -0.0006 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7947 -87.1929 -110.6775 9.6346 0.0081 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -878.031034375 Eh

Energy Value Units
HF -878.0310344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -3.9522 -0.0006 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7947 -87.1929 -110.6775 9.6346 0.0081 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -878.031034375 Eh

Energy Value Units
HF -878.0310344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7295 -3.9522 -0.0006 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7947 -87.1929 -110.6775 9.6346 0.0081 0.0009

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