GENERAL INFO

Title: bixafen_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250317
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2F3N3O
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: -2153.00903193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1511 -1.8059 1.3287 11.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2230 -191.3734 -148.9283 -21.4573 -2.2576 9.5966

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Energies

Energy Value Units
SCF Done: -2153.00903193 Eh
Zero-point correction 0.271976 Eh
Thermal correction to Energy 0.295845 Eh
Thermal correction to Enthalpy 0.296789 Eh
Thermal correction to Gibbs Free Energy 0.215749 Eh
Sum of electronic and zero-point Energies -2152.737056 Eh
Sum of electronic and thermal Energies -2152.713187 Eh
Sum of electronic and thermal Enthalpies -2152.712243 Eh
Sum of electronic and thermal Free Energies -2152.793283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1511 -1.8059 1.3287 11.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2230 -191.3734 -148.9283 -21.4573 -2.2576 9.5966

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903193 Eh

Energy Value Units
HF -2153.0090319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1511 -1.8059 1.3287 11.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2230 -191.3734 -148.9283 -21.4573 -2.2576 9.5966

JOB |

Energies

Energy Value Units
SCF Done: -2153.00903193 Eh

Energy Value Units
HF -2153.0090319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1511 -1.8059 1.3287 11.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2230 -191.3734 -148.9283 -21.4573 -2.2576 9.5966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2153.10108846 Eh

Energy Value Units
HF -2153.1010885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0062 -1.8341 1.3775 11.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0022 -189.9972 -148.8396 -20.6535 -2.1534 9.6069

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