GENERAL INFO

Title: fenaminstrobin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424257
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.54883998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5000 -2.6790 1.2079 7.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2155 -162.9276 -175.7671 -0.6820 -9.5540 6.9966

JOB |

Energies

Energy Value Units
SCF Done: -2123.54883998 Eh
Zero-point correction 0.384871 Eh
Thermal correction to Energy 0.414010 Eh
Thermal correction to Enthalpy 0.414954 Eh
Thermal correction to Gibbs Free Energy 0.322246 Eh
Sum of electronic and zero-point Energies -2123.163969 Eh
Sum of electronic and thermal Energies -2123.134830 Eh
Sum of electronic and thermal Enthalpies -2123.133886 Eh
Sum of electronic and thermal Free Energies -2123.226594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5000 -2.6790 1.2079 7.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2155 -162.9275 -175.7671 -0.6820 -9.5540 6.9966

JOB |

Energies

Energy Value Units
SCF Done: -2123.54883998 Eh

Energy Value Units
HF -2123.54884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5000 -2.6790 1.2079 7.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2154 -162.9276 -175.7671 -0.6820 -9.5540 6.9966

JOB |

Energies

Energy Value Units
SCF Done: -2123.54883998 Eh

Energy Value Units
HF -2123.54884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5000 -2.6790 1.2079 7.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2155 -162.9275 -175.7671 -0.6820 -9.5540 6.9966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.64058538 Eh

Energy Value Units
HF -2123.6405854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4409 -2.6512 1.1658 7.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0164 -163.1643 -175.4353 -0.7304 -9.2364 7.0918

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