GENERAL INFO

Title: pelargonidin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321955
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C15H11O5
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: -953.169200872 Eh

JOB |

Energies

Energy Value Units
SCF Done: -953.169200872 Eh
Zero-point correction 0.237170 Eh
Thermal correction to Energy 0.253064 Eh
Thermal correction to Enthalpy 0.254008 Eh
Thermal correction to Gibbs Free Energy 0.193550 Eh
Sum of electronic and zero-point Energies -952.932030 Eh
Sum of electronic and thermal Energies -952.916137 Eh
Sum of electronic and thermal Enthalpies -952.915193 Eh
Sum of electronic and thermal Free Energies -952.975651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8082 -4.7074 -0.0795 7.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2524 -85.9441 -115.6082 5.5685 1.8031 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -953.169200872 Eh

Energy Value Units
HF -953.1692009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8082 -4.7074 -0.0795 7.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2524 -85.9441 -115.6082 5.5685 1.8031 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -953.169200872 Eh

Energy Value Units
HF -953.1692009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8082 -4.7074 -0.0795 7.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2524 -85.9441 -115.6082 5.5685 1.8031 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -953.169200872 Eh

Energy Value Units
HF -953.1692009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8082 -4.7074 -0.0795 7.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2524 -85.9441 -115.6082 5.5685 1.8031 0.4059

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