GENERAL INFO

Title: Acrinathrin_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452265
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: -2033.97881185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 -1.9441 -3.5174 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9748 -226.7699 -204.1834 14.4968 9.3599 9.4837

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881185 Eh
Zero-point correction 0.428348 Eh
Thermal correction to Energy 0.463400 Eh
Thermal correction to Enthalpy 0.464344 Eh
Thermal correction to Gibbs Free Energy 0.357546 Eh
Sum of electronic and zero-point Energies -2033.550463 Eh
Sum of electronic and thermal Energies -2033.515412 Eh
Sum of electronic and thermal Enthalpies -2033.514468 Eh
Sum of electronic and thermal Free Energies -2033.621266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 -1.9441 -3.5174 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9748 -226.7699 -204.1834 14.4968 9.3599 9.4837

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881185 Eh

Energy Value Units
HF -2033.9788119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 -1.9441 -3.5174 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9748 -226.7699 -204.1834 14.4968 9.3599 9.4837

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881185 Eh

Energy Value Units
HF -2033.9788119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9940 -1.9441 -3.5174 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9748 -226.7699 -204.1834 14.4968 9.3599 9.4837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.11559231 Eh

Energy Value Units
HF -2034.1155923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7695 -1.8530 -3.4988 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8724 -226.1603 -203.8526 14.9616 9.4104 9.4996

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