GENERAL INFO

Title: metalaxyl_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380953
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

JOB |

Energies

Energy Value Units
SCF Done: -940.233440400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4470 -1.8742 5.4084 7.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2528 -127.8409 -115.2170 -4.1756 -19.4443 5.4368

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Energies

Energy Value Units
SCF Done: -940.233440400 Eh
Zero-point correction 0.342099 Eh
Thermal correction to Energy 0.363382 Eh
Thermal correction to Enthalpy 0.364326 Eh
Thermal correction to Gibbs Free Energy 0.292294 Eh
Sum of electronic and zero-point Energies -939.891342 Eh
Sum of electronic and thermal Energies -939.870058 Eh
Sum of electronic and thermal Enthalpies -939.869114 Eh
Sum of electronic and thermal Free Energies -939.941146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4470 -1.8743 5.4084 7.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2528 -127.8409 -115.2170 -4.1756 -19.4443 5.4368

JOB |

Energies

Energy Value Units
SCF Done: -940.233440400 Eh

Energy Value Units
HF -940.2334404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4470 -1.8742 5.4084 7.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2528 -127.8409 -115.2170 -4.1756 -19.4443 5.4368

JOB |

Energies

Energy Value Units
SCF Done: -940.233440400 Eh

Energy Value Units
HF -940.2334404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4470 -1.8742 5.4084 7.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2528 -127.8409 -115.2170 -4.1756 -19.4443 5.4368

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -940.296397872 Eh

Energy Value Units
HF -940.2963979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4806 -1.7460 5.3008 7.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7046 -127.2003 -115.1351 -4.2255 -19.1494 4.9966

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