GENERAL INFO

Title: Acrinathrin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452264
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: -2033.97881383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 1.8830 3.6645 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1507 -227.2396 -203.8164 -14.7502 -10.2143 9.7422

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Energies

Energy Value Units
SCF Done: -2033.97881383 Eh
Zero-point correction 0.428346 Eh
Thermal correction to Energy 0.463432 Eh
Thermal correction to Enthalpy 0.464376 Eh
Thermal correction to Gibbs Free Energy 0.356828 Eh
Sum of electronic and zero-point Energies -2033.550468 Eh
Sum of electronic and thermal Energies -2033.515382 Eh
Sum of electronic and thermal Enthalpies -2033.514437 Eh
Sum of electronic and thermal Free Energies -2033.621986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 1.8830 3.6645 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1507 -227.2396 -203.8164 -14.7502 -10.2143 9.7422

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881383 Eh

Energy Value Units
HF -2033.9788138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 1.8830 3.6645 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1507 -227.2396 -203.8164 -14.7502 -10.2143 9.7422

JOB |

Energies

Energy Value Units
SCF Done: -2033.97881383 Eh

Energy Value Units
HF -2033.9788138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 1.8830 3.6645 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1507 -227.2396 -203.8164 -14.7502 -10.2143 9.7422

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2034.11559696 Eh

Energy Value Units
HF -2034.115597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6741 1.7897 3.6496 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0723 -226.6013 -203.4996 -15.2039 -10.2477 9.7234

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