GENERAL INFO

Title: Acrinathrin_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452266
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: -2033.97608908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -5.4952 -0.5228 5.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3156 -222.8817 -194.9144 31.3989 12.6205 -3.3618

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Energies

Energy Value Units
SCF Done: -2033.97608909 Eh
Zero-point correction 0.428278 Eh
Thermal correction to Energy 0.463215 Eh
Thermal correction to Enthalpy 0.464159 Eh
Thermal correction to Gibbs Free Energy 0.358563 Eh
Sum of electronic and zero-point Energies -2033.547811 Eh
Sum of electronic and thermal Energies -2033.512874 Eh
Sum of electronic and thermal Enthalpies -2033.511930 Eh
Sum of electronic and thermal Free Energies -2033.617527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -5.4952 -0.5228 5.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3156 -222.8817 -194.9144 31.3989 12.6205 -3.3618

JOB |

Energies

Energy Value Units
SCF Done: -2033.97608909 Eh

Energy Value Units
HF -2033.9760891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -5.4952 -0.5228 5.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3156 -222.8817 -194.9144 31.3989 12.6205 -3.3618

JOB |

Energies

Energy Value Units
SCF Done: -2033.97608909 Eh

Energy Value Units
HF -2033.9760891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -5.4952 -0.5228 5.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3156 -222.8817 -194.9144 31.3989 12.6205 -3.3618

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2034.11358048 Eh

Energy Value Units
HF -2034.1135805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8724 -5.4924 -0.5107 5.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1351 -222.0050 -194.4441 31.5258 12.1657 -3.0453

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