GENERAL INFO

Title: dimoxystrobin_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424317
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H22N2O3
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: -1072.76149858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0021 -1.0856 -3.4820 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5714 -132.9028 -133.7682 6.1881 -12.6169 -3.4334

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Energies

Energy Value Units
SCF Done: -1072.76149858 Eh
Zero-point correction 0.376592 Eh
Thermal correction to Energy 0.400858 Eh
Thermal correction to Enthalpy 0.401802 Eh
Thermal correction to Gibbs Free Energy 0.320769 Eh
Sum of electronic and zero-point Energies -1072.384906 Eh
Sum of electronic and thermal Energies -1072.360640 Eh
Sum of electronic and thermal Enthalpies -1072.359696 Eh
Sum of electronic and thermal Free Energies -1072.440730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0021 -1.0856 -3.4820 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5714 -132.9028 -133.7682 6.1881 -12.6169 -3.4334

JOB |

Energies

Energy Value Units
SCF Done: -1072.76149858 Eh

Energy Value Units
HF -1072.7614986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0021 -1.0856 -3.4820 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5714 -132.9028 -133.7682 6.1881 -12.6170 -3.4335

JOB |

Energies

Energy Value Units
SCF Done: -1072.76149858 Eh

Energy Value Units
HF -1072.7614986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0021 -1.0856 -3.4820 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5714 -132.9028 -133.7682 6.1881 -12.6170 -3.4335

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1072.83427973 Eh

Energy Value Units
HF -1072.8342797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 -1.2171 -3.4693 6.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8415 -132.8819 -133.8260 6.1367 -12.3010 -3.3749

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