GENERAL INFO

Title: metominostrobin_E_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423966
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -954.766751212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -1.2499 3.4275 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0121 -99.0031 -126.3030 -2.1262 1.4688 -9.2924

JOB |

Energies

Energy Value Units
SCF Done: -954.766751212 Eh
Zero-point correction 0.292565 Eh
Thermal correction to Energy 0.312292 Eh
Thermal correction to Enthalpy 0.313236 Eh
Thermal correction to Gibbs Free Energy 0.242083 Eh
Sum of electronic and zero-point Energies -954.474187 Eh
Sum of electronic and thermal Energies -954.454459 Eh
Sum of electronic and thermal Enthalpies -954.453515 Eh
Sum of electronic and thermal Free Energies -954.524668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -1.2499 3.4275 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0121 -99.0031 -126.3030 -2.1262 1.4688 -9.2924

JOB |

Energies

Energy Value Units
SCF Done: -954.766751212 Eh

Energy Value Units
HF -954.7667512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -1.2499 3.4275 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0121 -99.0031 -126.3030 -2.1262 1.4688 -9.2924

JOB |

Energies

Energy Value Units
SCF Done: -954.766751212 Eh

Energy Value Units
HF -954.7667512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -1.2499 3.4275 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0121 -99.0031 -126.3030 -2.1262 1.4688 -9.2924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.832534313 Eh

Energy Value Units
HF -954.8325343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3084 -1.2289 3.4919 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6055 -99.2733 -126.0357 -1.9777 1.4670 -9.0875

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