GENERAL INFO

Title: metalaxyl_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380954
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: -940.232252655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5480 -0.5068 5.1782 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7199 -127.8277 -115.5825 7.0774 17.5573 5.9371

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Energies

Energy Value Units
SCF Done: -940.232252655 Eh
Zero-point correction 0.341901 Eh
Thermal correction to Energy 0.363266 Eh
Thermal correction to Enthalpy 0.364210 Eh
Thermal correction to Gibbs Free Energy 0.291742 Eh
Sum of electronic and zero-point Energies -939.890351 Eh
Sum of electronic and thermal Energies -939.868987 Eh
Sum of electronic and thermal Enthalpies -939.868043 Eh
Sum of electronic and thermal Free Energies -939.940511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5480 -0.5068 5.1782 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7199 -127.8277 -115.5825 7.0774 17.5573 5.9371

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Energies

Energy Value Units
SCF Done: -940.232252655 Eh

Energy Value Units
HF -940.2322527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5480 -0.5068 5.1782 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7199 -127.8277 -115.5825 7.0774 17.5573 5.9371

JOB |

Energies

Energy Value Units
SCF Done: -940.232252655 Eh

Energy Value Units
HF -940.2322527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5480 -0.5068 5.1782 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7199 -127.8277 -115.5825 7.0774 17.5573 5.9371

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -940.295151556 Eh

Energy Value Units
HF -940.2951516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5476 -0.3982 5.0611 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2184 -127.2610 -115.4277 7.1283 17.2087 5.5127

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