GENERAL INFO

Title: picoxystrobin_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423880
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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: -1351.16343224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -3.3271 1.3546 3.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7967 -137.7566 -133.3722 18.8673 -12.1237 -6.5961

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Energies

Energy Value Units
SCF Done: -1351.16343224 Eh
Zero-point correction 0.314310 Eh
Thermal correction to Energy 0.338270 Eh
Thermal correction to Enthalpy 0.339215 Eh
Thermal correction to Gibbs Free Energy 0.257861 Eh
Sum of electronic and zero-point Energies -1350.849122 Eh
Sum of electronic and thermal Energies -1350.825162 Eh
Sum of electronic and thermal Enthalpies -1350.824218 Eh
Sum of electronic and thermal Free Energies -1350.905571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -3.3271 1.3546 3.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7967 -137.7566 -133.3722 18.8673 -12.1237 -6.5961

JOB |

Energies

Energy Value Units
SCF Done: -1351.16343224 Eh

Energy Value Units
HF -1351.1634322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -3.3271 1.3546 3.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7967 -137.7566 -133.3722 18.8673 -12.1237 -6.5961

JOB |

Energies

Energy Value Units
SCF Done: -1351.16343224 Eh

Energy Value Units
HF -1351.1634322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -3.3271 1.3546 3.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7967 -137.7566 -133.3722 18.8673 -12.1237 -6.5961

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.25575965 Eh

Energy Value Units
HF -1351.2557597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 -3.1088 1.3043 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3033 -137.9262 -133.1619 18.7640 -11.9474 -6.2913

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