GENERAL INFO

Title: Hydramethylnon_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H24F6N4
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: -1785.74858161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 3.5305 -0.2254 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7002 -206.0662 -207.7499 -22.1786 7.1539 3.3549

JOB |

Energies

Energy Value Units
SCF Done: -1785.74858162 Eh
Zero-point correction 0.453036 Eh
Thermal correction to Energy 0.485585 Eh
Thermal correction to Enthalpy 0.486529 Eh
Thermal correction to Gibbs Free Energy 0.382724 Eh
Sum of electronic and zero-point Energies -1785.295546 Eh
Sum of electronic and thermal Energies -1785.262997 Eh
Sum of electronic and thermal Enthalpies -1785.262053 Eh
Sum of electronic and thermal Free Energies -1785.365858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 3.5305 -0.2254 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7002 -206.0662 -207.7499 -22.1786 7.1539 3.3549

JOB |

Energies

Energy Value Units
SCF Done: -1785.74858161 Eh

Energy Value Units
HF -1785.7485816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 3.5305 -0.2254 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7002 -206.0662 -207.7499 -22.1786 7.1539 3.3549

JOB |

Energies

Energy Value Units
SCF Done: -1785.74858161 Eh

Energy Value Units
HF -1785.7485816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 3.5305 -0.2254 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7002 -206.0662 -207.7499 -22.1786 7.1539 3.3549

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.86581754 Eh

Energy Value Units
HF -1785.8658175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0413 3.3583 -0.1888 3.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6231 -205.9383 -206.8286 -21.7510 6.9301 3.4260

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