GENERAL INFO

Title: Hydramethylnon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345413
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: -1785.73707589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 4.4638 -0.0814 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6199 -194.5645 -204.9466 -4.2323 6.7992 -1.3483

JOB |

Energies

Energy Value Units
SCF Done: -1785.73707589 Eh
Zero-point correction 0.452763 Eh
Thermal correction to Energy 0.485374 Eh
Thermal correction to Enthalpy 0.486318 Eh
Thermal correction to Gibbs Free Energy 0.381638 Eh
Sum of electronic and zero-point Energies -1785.284313 Eh
Sum of electronic and thermal Energies -1785.251702 Eh
Sum of electronic and thermal Enthalpies -1785.250758 Eh
Sum of electronic and thermal Free Energies -1785.355438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0840 4.4638 -0.0814 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6199 -194.5645 -204.9466 -4.2323 6.7992 -1.3483

JOB |

Energies

Energy Value Units
SCF Done: -1785.73707589 Eh

Energy Value Units
HF -1785.7370759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 4.4638 -0.0814 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6199 -194.5645 -204.9466 -4.2323 6.7992 -1.3483

JOB |

Energies

Energy Value Units
SCF Done: -1785.73707589 Eh

Energy Value Units
HF -1785.7370759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 4.4638 -0.0814 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6199 -194.5645 -204.9466 -4.2323 6.7992 -1.3483

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.85411999 Eh

Energy Value Units
HF -1785.85412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 4.2893 -0.0850 4.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6448 -194.2890 -204.0740 -3.5507 6.5587 -1.3653

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