GENERAL INFO

Title: trifloxystrobin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233549
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19F3N2O4
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: -1483.88687916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -5.3025 0.3941 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360

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Energies

Energy Value Units
SCF Done: -1483.88687916 Eh
Zero-point correction 0.362660 Eh
Thermal correction to Energy 0.390254 Eh
Thermal correction to Enthalpy 0.391198 Eh
Thermal correction to Gibbs Free Energy 0.301920 Eh
Sum of electronic and zero-point Energies -1483.524219 Eh
Sum of electronic and thermal Energies -1483.496625 Eh
Sum of electronic and thermal Enthalpies -1483.495681 Eh
Sum of electronic and thermal Free Energies -1483.584959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -5.3025 0.3941 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2970 -140.3582 -160.1544 -7.8424 1.3626 -1.2360

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Energies

Energy Value Units
SCF Done: -1483.88687916 Eh

Energy Value Units
HF -1483.8868792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -5.3025 0.3941 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360

JOB |

Energies

Energy Value Units
SCF Done: -1483.88687916 Eh

Energy Value Units
HF -1483.8868792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5367 -5.3025 0.3941 5.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2971 -140.3582 -160.1544 -7.8424 1.3626 -1.2360

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1483.98592884 Eh

Energy Value Units
HF -1483.9859288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 -5.1834 0.4066 5.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1007 -140.4821 -159.8001 -7.4275 1.2340 -1.1436

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