GENERAL INFO

Title: peonidin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321954
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H13O6
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: -1067.57592767 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1067.57592767 Eh
Zero-point correction 0.270043 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289570 Eh
Thermal correction to Gibbs Free Energy 0.223020 Eh
Sum of electronic and zero-point Energies -1067.305885 Eh
Sum of electronic and thermal Energies -1067.287302 Eh
Sum of electronic and thermal Enthalpies -1067.286358 Eh
Sum of electronic and thermal Free Energies -1067.352908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1583 6.4002 0.0882 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1067.57592767 Eh

Energy Value Units
HF -1067.5759277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1583 6.4002 0.0882 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1067.57592767 Eh

Energy Value Units
HF -1067.5759277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1583 6.4002 0.0882 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1067.57592767 Eh

Energy Value Units
HF -1067.5759277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1583 6.4002 0.0882 10.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0030 -94.8999 -126.6541 -5.2405 -1.8350 0.0100

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