GENERAL INFO

Title: cyanidin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321962
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C15H11O6
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: -1028.31498985 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1028.31498985 Eh
Zero-point correction 0.241295 Eh
Thermal correction to Energy 0.258519 Eh
Thermal correction to Enthalpy 0.259463 Eh
Thermal correction to Gibbs Free Energy 0.196656 Eh
Sum of electronic and zero-point Energies -1028.073695 Eh
Sum of electronic and thermal Energies -1028.056471 Eh
Sum of electronic and thermal Enthalpies -1028.055527 Eh
Sum of electronic and thermal Free Energies -1028.118334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8887 -6.2168 -0.1962 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288

JOB |

Energies

Energy Value Units
SCF Done: -1028.31498985 Eh

Energy Value Units
HF -1028.3149899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8887 -6.2168 -0.1962 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288

JOB |

Energies

Energy Value Units
SCF Done: -1028.31498985 Eh

Energy Value Units
HF -1028.3149899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8887 -6.2168 -0.1962 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288

JOB |

Energies

Energy Value Units
SCF Done: -1028.31498985 Eh

Energy Value Units
HF -1028.3149899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8887 -6.2168 -0.1962 10.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288

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