GENERAL INFO

Title: metalaxyl_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380947
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H21NO4
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: -940.229482605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 -3.9449 4.6238 9.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4037 -121.4120 -112.3610 9.6670 -17.7899 6.1517

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Energies

Energy Value Units
SCF Done: -940.229482605 Eh
Zero-point correction 0.341827 Eh
Thermal correction to Energy 0.363292 Eh
Thermal correction to Enthalpy 0.364236 Eh
Thermal correction to Gibbs Free Energy 0.291703 Eh
Sum of electronic and zero-point Energies -939.887655 Eh
Sum of electronic and thermal Energies -939.866191 Eh
Sum of electronic and thermal Enthalpies -939.865247 Eh
Sum of electronic and thermal Free Energies -939.937780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 -3.9449 4.6238 9.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4037 -121.4120 -112.3610 9.6670 -17.7899 6.1517

JOB |

Energies

Energy Value Units
SCF Done: -940.229482605 Eh

Energy Value Units
HF -940.2294826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 -3.9449 4.6238 9.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4037 -121.4120 -112.3610 9.6670 -17.7899 6.1517

JOB |

Energies

Energy Value Units
SCF Done: -940.229482605 Eh

Energy Value Units
HF -940.2294826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6702 -3.9449 4.6238 9.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4037 -121.4120 -112.3610 9.6670 -17.7899 6.1517

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.292061383 Eh

Energy Value Units
HF -940.2920614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5896 -3.8548 4.5936 9.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9616 -121.0115 -112.3432 9.2641 -17.7158 5.9435

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