GENERAL INFO

Title: metalaxyl_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380948
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: -940.230838285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1179 -1.9127 6.0907 8.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7728 -128.1923 -115.3438 -4.3044 -21.0762 6.7323

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Energies

Energy Value Units
SCF Done: -940.230838285 Eh
Zero-point correction 0.342393 Eh
Thermal correction to Energy 0.363563 Eh
Thermal correction to Enthalpy 0.364507 Eh
Thermal correction to Gibbs Free Energy 0.293054 Eh
Sum of electronic and zero-point Energies -939.888445 Eh
Sum of electronic and thermal Energies -939.867275 Eh
Sum of electronic and thermal Enthalpies -939.866331 Eh
Sum of electronic and thermal Free Energies -939.937784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1179 -1.9127 6.0907 8.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7727 -128.1923 -115.3438 -4.3044 -21.0762 6.7323

JOB |

Energies

Energy Value Units
SCF Done: -940.230838285 Eh

Energy Value Units
HF -940.2308383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1179 -1.9127 6.0907 8.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7728 -128.1923 -115.3438 -4.3044 -21.0762 6.7323

JOB |

Energies

Energy Value Units
SCF Done: -940.230838285 Eh

Energy Value Units
HF -940.2308383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1179 -1.9127 6.0907 8.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7728 -128.1923 -115.3438 -4.3044 -21.0762 6.7323

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.293332002 Eh

Energy Value Units
HF -940.293332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1437 -1.7857 5.9976 8.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2279 -127.5463 -115.2577 -4.3927 -20.8154 6.2801

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