GENERAL INFO

Title: metominostrobin_E_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233699
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O3
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: -954.771177175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 3.0334 -4.7139 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7173 -125.2663 -116.1400 -11.5538 -1.2223 1.3637

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Energies

Energy Value Units
SCF Done: -954.771177175 Eh
Zero-point correction 0.292226 Eh
Thermal correction to Energy 0.312001 Eh
Thermal correction to Enthalpy 0.312945 Eh
Thermal correction to Gibbs Free Energy 0.241777 Eh
Sum of electronic and zero-point Energies -954.478951 Eh
Sum of electronic and thermal Energies -954.459176 Eh
Sum of electronic and thermal Enthalpies -954.458232 Eh
Sum of electronic and thermal Free Energies -954.529400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 3.0334 -4.7139 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7173 -125.2663 -116.1400 -11.5538 -1.2223 1.3637

JOB |

Energies

Energy Value Units
SCF Done: -954.771177175 Eh

Energy Value Units
HF -954.7711772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 3.0334 -4.7139 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7173 -125.2663 -116.1400 -11.5538 -1.2223 1.3637

JOB |

Energies

Energy Value Units
SCF Done: -954.771177176 Eh

Energy Value Units
HF -954.7711772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 3.0334 -4.7139 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7173 -125.2663 -116.1400 -11.5538 -1.2223 1.3637

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.837525671 Eh

Energy Value Units
HF -954.8375257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1241 3.0006 -4.5606 6.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2370 -125.1416 -115.9080 -11.4318 -1.1137 1.4416

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