GENERAL INFO

Title: metalaxyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380955
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -940.233314710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 -3.8322 -4.0008 6.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4836 -122.9905 -118.3103 7.4827 2.6633 -6.2238

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Energies

Energy Value Units
SCF Done: -940.233314710 Eh
Zero-point correction 0.342264 Eh
Thermal correction to Energy 0.363520 Eh
Thermal correction to Enthalpy 0.364465 Eh
Thermal correction to Gibbs Free Energy 0.292486 Eh
Sum of electronic and zero-point Energies -939.891051 Eh
Sum of electronic and thermal Energies -939.869794 Eh
Sum of electronic and thermal Enthalpies -939.868850 Eh
Sum of electronic and thermal Free Energies -939.940829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 -3.8322 -4.0008 6.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4836 -122.9905 -118.3103 7.4827 2.6633 -6.2238

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Energies

Energy Value Units
SCF Done: -940.233314710 Eh

Energy Value Units
HF -940.2333147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 -3.8322 -4.0008 6.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4836 -122.9905 -118.3103 7.4827 2.6633 -6.2238

JOB |

Energies

Energy Value Units
SCF Done: -940.233314710 Eh

Energy Value Units
HF -940.2333147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 -3.8322 -4.0008 6.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4836 -122.9905 -118.3103 7.4827 2.6633 -6.2238

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -940.296297582 Eh

Energy Value Units
HF -940.2962976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5446 -3.7367 -3.9384 6.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8830 -122.6698 -118.0361 7.3127 2.9846 -5.5981

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