GENERAL INFO

Title: metalaxyl_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380952
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: -940.231872099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0663 -3.2678 4.2126 8.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9538 -121.0944 -112.9384 7.8726 -16.9088 5.4437

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Energies

Energy Value Units
SCF Done: -940.231872099 Eh
Zero-point correction 0.341709 Eh
Thermal correction to Energy 0.363195 Eh
Thermal correction to Enthalpy 0.364139 Eh
Thermal correction to Gibbs Free Energy 0.291525 Eh
Sum of electronic and zero-point Energies -939.890163 Eh
Sum of electronic and thermal Energies -939.868677 Eh
Sum of electronic and thermal Enthalpies -939.867733 Eh
Sum of electronic and thermal Free Energies -939.940347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0663 -3.2678 4.2126 8.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9538 -121.0944 -112.9384 7.8726 -16.9089 5.4437

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Energies

Energy Value Units
SCF Done: -940.231872099 Eh

Energy Value Units
HF -940.2318721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0663 -3.2678 4.2126 8.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9538 -121.0944 -112.9384 7.8726 -16.9088 5.4437

JOB |

Energies

Energy Value Units
SCF Done: -940.231872099 Eh

Energy Value Units
HF -940.2318721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0663 -3.2678 4.2126 8.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9538 -121.0944 -112.9384 7.8726 -16.9088 5.4437

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -940.294973863 Eh

Energy Value Units
HF -940.2949739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9819 -3.1750 4.1701 8.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4645 -120.7073 -112.9125 7.4416 -16.7838 5.2408

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