GENERAL INFO

Title: delphinidin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321961
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H13O7
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: -1142.72051117 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1142.72051117 Eh
Zero-point correction 0.274398 Eh
Thermal correction to Energy 0.294219 Eh
Thermal correction to Enthalpy 0.295163 Eh
Thermal correction to Gibbs Free Energy 0.226518 Eh
Sum of electronic and zero-point Energies -1142.446113 Eh
Sum of electronic and thermal Energies -1142.426292 Eh
Sum of electronic and thermal Enthalpies -1142.425348 Eh
Sum of electronic and thermal Free Energies -1142.493994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8839 -7.0131 0.0671 10.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8792 -99.2788 -131.9104 -1.6695 1.0301 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -1142.72051117 Eh

Energy Value Units
HF -1142.7205112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8839 -7.0131 0.0671 10.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8792 -99.2788 -131.9104 -1.6695 1.0301 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -1142.72051117 Eh

Energy Value Units
HF -1142.7205112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8838 -7.0131 0.0671 10.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8792 -99.2788 -131.9104 -1.6695 1.0301 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -1142.72051117 Eh

Energy Value Units
HF -1142.7205112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8838 -7.0131 0.0671 10.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8792 -99.2788 -131.9104 -1.6694 1.0301 0.6073

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