GENERAL INFO

Title: malvidin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321956
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C17H15O7
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: -1181.97342212 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1181.97342212 Eh
Zero-point correction 0.302335 Eh
Thermal correction to Energy 0.323741 Eh
Thermal correction to Enthalpy 0.324685 Eh
Thermal correction to Gibbs Free Energy 0.251736 Eh
Sum of electronic and zero-point Energies -1181.671087 Eh
Sum of electronic and thermal Energies -1181.649681 Eh
Sum of electronic and thermal Enthalpies -1181.648737 Eh
Sum of electronic and thermal Free Energies -1181.721686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1341 -6.9251 -1.7543 12.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3629 -98.1271 -138.2585 -6.7966 -5.6333 -4.1728

JOB |

Energies

Energy Value Units
SCF Done: -1181.97342212 Eh

Energy Value Units
HF -1181.9734221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1341 -6.9251 -1.7543 12.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3629 -98.1271 -138.2585 -6.7966 -5.6333 -4.1728

JOB |

Energies

Energy Value Units
SCF Done: -1181.97342212 Eh

Energy Value Units
HF -1181.9734221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1341 -6.9251 -1.7543 12.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3628 -98.1271 -138.2585 -6.7966 -5.6333 -4.1728

JOB |

Energies

Energy Value Units
SCF Done: -1181.97342212 Eh

Energy Value Units
HF -1181.9734221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1341 -6.9251 -1.7543 12.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3629 -98.1271 -138.2585 -6.7966 -5.6333 -4.1728

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