GENERAL INFO

Title: metominostrobin_E_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233695
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: -954.766798660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.0711 4.6416 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3715 -100.6689 -124.1399 10.8056 -9.1123 2.7973

JOB |

Energies

Energy Value Units
SCF Done: -954.766798660 Eh
Zero-point correction 0.292584 Eh
Thermal correction to Energy 0.312214 Eh
Thermal correction to Enthalpy 0.313159 Eh
Thermal correction to Gibbs Free Energy 0.242346 Eh
Sum of electronic and zero-point Energies -954.474215 Eh
Sum of electronic and thermal Energies -954.454584 Eh
Sum of electronic and thermal Enthalpies -954.453640 Eh
Sum of electronic and thermal Free Energies -954.524452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.0711 4.6416 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3715 -100.6689 -124.1399 10.8056 -9.1123 2.7973

JOB |

Energies

Energy Value Units
SCF Done: -954.766798660 Eh

Energy Value Units
HF -954.7667987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.0711 4.6416 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3715 -100.6689 -124.1399 10.8056 -9.1123 2.7973

JOB |

Energies

Energy Value Units
SCF Done: -954.766798660 Eh

Energy Value Units
HF -954.7667987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -3.0711 4.6416 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3715 -100.6689 -124.1399 10.8056 -9.1123 2.7973

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.832556914 Eh

Energy Value Units
HF -954.8325569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8643 -3.0420 4.5636 5.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8851 -101.0768 -123.7519 10.8424 -9.1149 2.7155

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