GENERAL INFO

Title: coumoxystrobin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424343
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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: -1459.46837242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 5.3916 0.8117 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6679 -184.5503 -187.4519 -11.7577 -0.0438 -6.5020

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Energies

Energy Value Units
SCF Done: -1459.46837242 Eh
Zero-point correction 0.489130 Eh
Thermal correction to Energy 0.520430 Eh
Thermal correction to Enthalpy 0.521374 Eh
Thermal correction to Gibbs Free Energy 0.423668 Eh
Sum of electronic and zero-point Energies -1458.979242 Eh
Sum of electronic and thermal Energies -1458.947942 Eh
Sum of electronic and thermal Enthalpies -1458.946998 Eh
Sum of electronic and thermal Free Energies -1459.044704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 5.3916 0.8117 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6679 -184.5504 -187.4519 -11.7577 -0.0438 -6.5020

JOB |

Energies

Energy Value Units
SCF Done: -1459.46837242 Eh

Energy Value Units
HF -1459.4683724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 5.3916 0.8117 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6679 -184.5503 -187.4519 -11.7577 -0.0438 -6.5020

JOB |

Energies

Energy Value Units
SCF Done: -1459.46837242 Eh

Energy Value Units
HF -1459.4683724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0632 5.3916 0.8117 5.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6679 -184.5503 -187.4519 -11.7577 -0.0438 -6.5020

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1459.56977379 Eh

Energy Value Units
HF -1459.5697738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9972 5.4245 0.8826 5.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8179 -184.6738 -187.1810 -11.0235 0.1970 -6.7993

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