GENERAL INFO

Title: Acequinocyl_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345454
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: -1235.17753086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.0366 1.2367 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8273 -181.8447 -179.0102 2.2301 11.7896 -4.6633

JOB |

Energies

Energy Value Units
SCF Done: -1235.17753086 Eh
Zero-point correction 0.513709 Eh
Thermal correction to Energy 0.542673 Eh
Thermal correction to Enthalpy 0.543617 Eh
Thermal correction to Gibbs Free Energy 0.452079 Eh
Sum of electronic and zero-point Energies -1234.663822 Eh
Sum of electronic and thermal Energies -1234.634858 Eh
Sum of electronic and thermal Enthalpies -1234.633914 Eh
Sum of electronic and thermal Free Energies -1234.725452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.0366 1.2367 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8273 -181.8447 -179.0102 2.2301 11.7896 -4.6633

JOB |

Energies

Energy Value Units
SCF Done: -1235.17753086 Eh

Energy Value Units
HF -1235.1775309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.0366 1.2367 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8273 -181.8447 -179.0102 2.2301 11.7896 -4.6633

JOB |

Energies

Energy Value Units
SCF Done: -1235.17753086 Eh

Energy Value Units
HF -1235.1775309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 0.0366 1.2367 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8273 -181.8447 -179.0102 2.2301 11.7896 -4.6633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.25699236 Eh

Energy Value Units
HF -1235.2569924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1801 -0.0006 1.2584 1.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6362 -181.4262 -178.4699 2.5510 11.4670 -4.7702

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