GENERAL INFO

Title: Halofenozide_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344608
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19ClN2O2
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: -1417.86445778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5210 -2.2087 -6.6606 8.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1289 -122.8018 -141.2918 -8.8859 -7.0874 8.4427

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445778 Eh
Zero-point correction 0.336479 Eh
Thermal correction to Energy 0.358085 Eh
Thermal correction to Enthalpy 0.359029 Eh
Thermal correction to Gibbs Free Energy 0.283381 Eh
Sum of electronic and zero-point Energies -1417.527979 Eh
Sum of electronic and thermal Energies -1417.506373 Eh
Sum of electronic and thermal Enthalpies -1417.505429 Eh
Sum of electronic and thermal Free Energies -1417.581077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5210 -2.2087 -6.6606 8.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1289 -122.8018 -141.2918 -8.8859 -7.0874 8.4427

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445778 Eh

Energy Value Units
HF -1417.8644578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5210 -2.2087 -6.6606 8.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1289 -122.8018 -141.2918 -8.8859 -7.0874 8.4427

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445778 Eh

Energy Value Units
HF -1417.8644578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5210 -2.2087 -6.6606 8.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1289 -122.8018 -141.2918 -8.8859 -7.0874 8.4427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1417.93304826 Eh

Energy Value Units
HF -1417.9330483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 -2.2092 -6.6247 8.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6128 -122.8234 -141.0764 -8.6794 -7.1505 8.2317

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