GENERAL INFO

Title: metalaxyl_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380951
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: -940.230889619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9617 -4.5652 -4.4707 7.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8035 -123.9647 -118.0265 8.9352 2.9848 -7.1292

JOB |

Energies

Energy Value Units
SCF Done: -940.230889619 Eh
Zero-point correction 0.342397 Eh
Thermal correction to Energy 0.363608 Eh
Thermal correction to Enthalpy 0.364552 Eh
Thermal correction to Gibbs Free Energy 0.292774 Eh
Sum of electronic and zero-point Energies -939.888492 Eh
Sum of electronic and thermal Energies -939.867282 Eh
Sum of electronic and thermal Enthalpies -939.866337 Eh
Sum of electronic and thermal Free Energies -939.938116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9617 -4.5652 -4.4707 7.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8035 -123.9647 -118.0265 8.9352 2.9848 -7.1292

JOB |

Energies

Energy Value Units
SCF Done: -940.230889619 Eh

Energy Value Units
HF -940.2308896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9617 -4.5652 -4.4707 7.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8035 -123.9647 -118.0264 8.9352 2.9848 -7.1292

JOB |

Energies

Energy Value Units
SCF Done: -940.230889619 Eh

Energy Value Units
HF -940.2308896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9617 -4.5652 -4.4707 7.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8035 -123.9647 -118.0264 8.9352 2.9848 -7.1292

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.293371096 Eh

Energy Value Units
HF -940.2933711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9179 -4.4699 -4.4246 7.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1717 -123.5990 -117.7558 8.7889 3.3537 -6.5135

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