GENERAL INFO

Title: anthocyanin-model-neutralquinonoidalbase
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321967
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C15H10O4
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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -877.569880031 Eh

JOB |

Energies

Energy Value Units
SCF Done: -877.569880031 Eh
Zero-point correction 0.219113 Eh
Thermal correction to Energy 0.233868 Eh
Thermal correction to Enthalpy 0.234812 Eh
Thermal correction to Gibbs Free Energy 0.176734 Eh
Sum of electronic and zero-point Energies -877.350767 Eh
Sum of electronic and thermal Energies -877.336012 Eh
Sum of electronic and thermal Enthalpies -877.335068 Eh
Sum of electronic and thermal Free Energies -877.393146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5437 -0.3144 0.0000 18.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9416 -95.5754 -112.3920 2.7809 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -877.569880031 Eh

Energy Value Units
HF -877.56988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5437 -0.3144 -0.0000 18.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9416 -95.5754 -112.3920 2.7809 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -877.569880031 Eh

Energy Value Units
HF -877.56988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5437 -0.3144 -0.0000 18.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9416 -95.5754 -112.3920 2.7809 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -877.569880031 Eh

Energy Value Units
HF -877.56988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5437 -0.3144 0.0000 18.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9416 -95.5754 -112.3920 2.7809 0.0000 -0.0000

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