GENERAL INFO

Title: anthocyanin-model-anionicquinonoidalbase
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321969
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C15H9O4
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: -877.090966818 Eh

JOB |

Energies

Energy Value Units
SCF Done: -877.090966818 Eh
Zero-point correction 0.205619 Eh
Thermal correction to Energy 0.220082 Eh
Thermal correction to Enthalpy 0.221026 Eh
Thermal correction to Gibbs Free Energy 0.163114 Eh
Sum of electronic and zero-point Energies -876.885347 Eh
Sum of electronic and thermal Energies -876.870885 Eh
Sum of electronic and thermal Enthalpies -876.869941 Eh
Sum of electronic and thermal Free Energies -876.927852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8240 -9.0120 -0.0006 11.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0768 -120.7850 -114.1702 19.6674 -0.0142 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -877.090966818 Eh

Energy Value Units
HF -877.0909668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8240 -9.0120 -0.0006 11.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0768 -120.7850 -114.1702 19.6674 -0.0142 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -877.090966818 Eh

Energy Value Units
HF -877.0909668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8240 -9.0120 -0.0006 11.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0767 -120.7850 -114.1702 19.6674 -0.0142 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -877.090966818 Eh

Energy Value Units
HF -877.0909668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8240 -9.0120 -0.0006 11.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0768 -120.7850 -114.1702 19.6674 -0.0142 -0.0015

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