GENERAL INFO

Title: metalaxyl_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380949
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: -940.229304767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2236 -0.2437 5.8961 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3126 -126.8274 -116.3655 8.2768 18.7922 7.3984

JOB |

Energies

Energy Value Units
SCF Done: -940.229304767 Eh
Zero-point correction 0.341925 Eh
Thermal correction to Energy 0.363297 Eh
Thermal correction to Enthalpy 0.364241 Eh
Thermal correction to Gibbs Free Energy 0.292026 Eh
Sum of electronic and zero-point Energies -939.887379 Eh
Sum of electronic and thermal Energies -939.866008 Eh
Sum of electronic and thermal Enthalpies -939.865063 Eh
Sum of electronic and thermal Free Energies -939.937278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2236 -0.2437 5.8961 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3126 -126.8274 -116.3655 8.2768 18.7922 7.3984

JOB |

Energies

Energy Value Units
SCF Done: -940.229304767 Eh

Energy Value Units
HF -940.2293048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2236 -0.2437 5.8961 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3126 -126.8274 -116.3655 8.2768 18.7922 7.3984

JOB |

Energies

Energy Value Units
SCF Done: -940.229304767 Eh

Energy Value Units
HF -940.2293048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2236 -0.2437 5.8961 8.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3126 -126.8274 -116.3655 8.2768 18.7922 7.3984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.291760969 Eh

Energy Value Units
HF -940.291761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2213 -0.1413 5.7886 8.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8212 -126.3042 -116.1659 8.3367 18.4795 6.9481

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