GENERAL INFO

Title: Acrinathrin_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452262
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: -2033.97705539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 -0.5395 -7.8147 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6545 -220.8913 -219.0006 25.4392 25.8831 -4.6006

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Energies

Energy Value Units
SCF Done: -2033.97705539 Eh
Zero-point correction 0.428190 Eh
Thermal correction to Energy 0.463357 Eh
Thermal correction to Enthalpy 0.464301 Eh
Thermal correction to Gibbs Free Energy 0.357114 Eh
Sum of electronic and zero-point Energies -2033.548865 Eh
Sum of electronic and thermal Energies -2033.513699 Eh
Sum of electronic and thermal Enthalpies -2033.512754 Eh
Sum of electronic and thermal Free Energies -2033.619941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 -0.5395 -7.8147 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6545 -220.8913 -219.0006 25.4392 25.8831 -4.6006

JOB |

Energies

Energy Value Units
SCF Done: -2033.97705539 Eh

Energy Value Units
HF -2033.9770554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 -0.5395 -7.8147 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6544 -220.8913 -219.0006 25.4392 25.8831 -4.6006

JOB |

Energies

Energy Value Units
SCF Done: -2033.97705539 Eh

Energy Value Units
HF -2033.9770554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 -0.5395 -7.8147 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6544 -220.8913 -219.0006 25.4392 25.8831 -4.6006

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2034.11401825 Eh

Energy Value Units
HF -2034.1140182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5278 -0.4872 -7.7239 7.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1415 -220.3521 -218.2359 25.4791 26.0088 -4.3560

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