GENERAL INFO

Title: alizarin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321970
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C14H8O4
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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -838.362106928 Eh

JOB |

Energies

Energy Value Units
SCF Done: -838.362106928 Eh
Zero-point correction 0.192368 Eh
Thermal correction to Energy 0.205211 Eh
Thermal correction to Enthalpy 0.206155 Eh
Thermal correction to Gibbs Free Energy 0.153024 Eh
Sum of electronic and zero-point Energies -838.169739 Eh
Sum of electronic and thermal Energies -838.156896 Eh
Sum of electronic and thermal Enthalpies -838.155952 Eh
Sum of electronic and thermal Free Energies -838.209083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 1.0017 0.0000 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6607 -87.2405 -103.3637 9.4890 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -838.362106928 Eh

Energy Value Units
HF -838.3621069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 1.0017 0.0000 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6607 -87.2405 -103.3637 9.4890 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -838.362106928 Eh

Energy Value Units
HF -838.3621069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 1.0017 0.0000 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6607 -87.2405 -103.3637 9.4890 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -838.362106928 Eh

Energy Value Units
HF -838.3621069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 1.0017 -0.0000 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6607 -87.2405 -103.3637 9.4890 -0.0000 -0.0000

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