GENERAL INFO

Title: Acequinocyl_CONF225_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345457
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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: -1235.17785898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 0.1356 1.3125 1.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9630 -181.7940 -178.2409 -8.4249 10.5872 -6.8087

JOB |

Energies

Energy Value Units
SCF Done: -1235.17785898 Eh
Zero-point correction 0.513986 Eh
Thermal correction to Energy 0.542877 Eh
Thermal correction to Enthalpy 0.543822 Eh
Thermal correction to Gibbs Free Energy 0.452707 Eh
Sum of electronic and zero-point Energies -1234.663873 Eh
Sum of electronic and thermal Energies -1234.634981 Eh
Sum of electronic and thermal Enthalpies -1234.634037 Eh
Sum of electronic and thermal Free Energies -1234.725152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 0.1356 1.3125 1.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9630 -181.7940 -178.2409 -8.4249 10.5872 -6.8087

JOB |

Energies

Energy Value Units
SCF Done: -1235.17785898 Eh

Energy Value Units
HF -1235.177859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 0.1356 1.3125 1.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9630 -181.7940 -178.2409 -8.4249 10.5872 -6.8087

JOB |

Energies

Energy Value Units
SCF Done: -1235.17785898 Eh

Energy Value Units
HF -1235.177859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 0.1356 1.3125 1.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9630 -181.7940 -178.2409 -8.4249 10.5872 -6.8087

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.25732053 Eh

Energy Value Units
HF -1235.2573205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 0.1285 1.3595 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6858 -181.5273 -177.7438 -8.2571 10.1851 -6.8477

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