GENERAL INFO

Title: Acequinocyl_CONF232_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345456
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: -1235.17683415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -0.4364 1.0462 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7107 -176.4915 -187.3388 -4.5554 2.2995 -3.0938

JOB |

Energies

Energy Value Units
SCF Done: -1235.17683415 Eh
Zero-point correction 0.514007 Eh
Thermal correction to Energy 0.542936 Eh
Thermal correction to Enthalpy 0.543881 Eh
Thermal correction to Gibbs Free Energy 0.451921 Eh
Sum of electronic and zero-point Energies -1234.662827 Eh
Sum of electronic and thermal Energies -1234.633898 Eh
Sum of electronic and thermal Enthalpies -1234.632954 Eh
Sum of electronic and thermal Free Energies -1234.724913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -0.4364 1.0462 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7107 -176.4915 -187.3388 -4.5554 2.2995 -3.0938

JOB |

Energies

Energy Value Units
SCF Done: -1235.17683415 Eh

Energy Value Units
HF -1235.1768341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -0.4364 1.0462 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7107 -176.4915 -187.3388 -4.5554 2.2995 -3.0938

JOB |

Energies

Energy Value Units
SCF Done: -1235.17683415 Eh

Energy Value Units
HF -1235.1768341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -0.4364 1.0462 1.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7107 -176.4915 -187.3388 -4.5554 2.2995 -3.0938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1235.25633126 Eh

Energy Value Units
HF -1235.2563313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 -0.4706 1.0715 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5754 -175.8609 -186.8791 -4.1093 2.1775 -3.2176

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