GENERAL INFO

Title: Hydramethylnon_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345410
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1785.73627041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 3.6865 0.7365 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6583 -205.2162 -209.7850 23.4211 -7.8300 4.8209

JOB |

Energies

Energy Value Units
SCF Done: -1785.73627041 Eh
Zero-point correction 0.452869 Eh
Thermal correction to Energy 0.484684 Eh
Thermal correction to Enthalpy 0.485628 Eh
Thermal correction to Gibbs Free Energy 0.383907 Eh
Sum of electronic and zero-point Energies -1785.283401 Eh
Sum of electronic and thermal Energies -1785.251586 Eh
Sum of electronic and thermal Enthalpies -1785.250642 Eh
Sum of electronic and thermal Free Energies -1785.352364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 3.6865 0.7365 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6583 -205.2162 -209.7850 23.4211 -7.8300 4.8209

JOB |

Energies

Energy Value Units
SCF Done: -1785.73627041 Eh

Energy Value Units
HF -1785.7362704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 3.6866 0.7365 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6583 -205.2162 -209.7850 23.4211 -7.8300 4.8209

JOB |

Energies

Energy Value Units
SCF Done: -1785.73627041 Eh

Energy Value Units
HF -1785.7362704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 3.6866 0.7365 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6583 -205.2162 -209.7850 23.4211 -7.8300 4.8209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.85334788 Eh

Energy Value Units
HF -1785.8533479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2013 3.5115 0.7350 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7177 -205.0305 -208.7979 22.9780 -7.5874 4.7414

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