GENERAL INFO

Title: Acrinathrin_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H21F6NO5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 1.9453 3.5159 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9672 -226.7597 -204.1913 -14.5026 -9.3407 9.4972

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881177 Eh
Zero-point correction 0.428349 Eh
Thermal correction to Energy 0.463400 Eh
Thermal correction to Enthalpy 0.464344 Eh
Thermal correction to Gibbs Free Energy 0.357545 Eh
Sum of electronic and zero-point Energies -2033.550462 Eh
Sum of electronic and thermal Energies -2033.515412 Eh
Sum of electronic and thermal Enthalpies -2033.514467 Eh
Sum of electronic and thermal Free Energies -2033.621267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 1.9453 3.5159 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9672 -226.7597 -204.1913 -14.5026 -9.3407 9.4972

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881177 Eh

Energy Value Units
HF -2033.9788118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 1.9453 3.5159 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9672 -226.7597 -204.1913 -14.5026 -9.3407 9.4972

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881177 Eh

Energy Value Units
HF -2033.9788118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 1.9453 3.5159 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9672 -226.7597 -204.1913 -14.5026 -9.3407 9.4972

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2034.11559237 Eh

Energy Value Units
HF -2034.1155924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7712 1.8542 3.4974 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8647 -226.1504 -203.8604 -14.9672 -9.3914 9.5130

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