GENERAL INFO

Title: Hydramethylnon_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345412
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: -1785.73711114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 4.7467 -0.0692 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5532 -196.3444 -206.5096 -5.1180 5.3577 -2.3113

JOB |

Energies

Energy Value Units
SCF Done: -1785.73711114 Eh
Zero-point correction 0.452924 Eh
Thermal correction to Energy 0.485535 Eh
Thermal correction to Enthalpy 0.486479 Eh
Thermal correction to Gibbs Free Energy 0.381973 Eh
Sum of electronic and zero-point Energies -1785.284187 Eh
Sum of electronic and thermal Energies -1785.251577 Eh
Sum of electronic and thermal Enthalpies -1785.250632 Eh
Sum of electronic and thermal Free Energies -1785.355138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 4.7467 -0.0692 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5531 -196.3444 -206.5096 -5.1180 5.3577 -2.3113

JOB |

Energies

Energy Value Units
SCF Done: -1785.73711114 Eh

Energy Value Units
HF -1785.7371111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 4.7467 -0.0692 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5532 -196.3444 -206.5096 -5.1180 5.3577 -2.3113

JOB |

Energies

Energy Value Units
SCF Done: -1785.73711114 Eh

Energy Value Units
HF -1785.7371111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 4.7467 -0.0692 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5532 -196.3444 -206.5096 -5.1180 5.3577 -2.3113

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.85412660 Eh

Energy Value Units
HF -1785.8541266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2364 4.5600 -0.0736 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.8077 -196.0064 -205.5832 -4.4473 5.1614 -2.3037

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