GENERAL INFO

Title: metominostrobin_E_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423967
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: -954.767712138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -2.5421 5.9005 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4559 -120.4814 -117.5940 12.0332 1.5363 2.7235

JOB |

Energies

Energy Value Units
SCF Done: -954.767712138 Eh
Zero-point correction 0.292582 Eh
Thermal correction to Energy 0.312305 Eh
Thermal correction to Enthalpy 0.313249 Eh
Thermal correction to Gibbs Free Energy 0.242219 Eh
Sum of electronic and zero-point Energies -954.475131 Eh
Sum of electronic and thermal Energies -954.455408 Eh
Sum of electronic and thermal Enthalpies -954.454463 Eh
Sum of electronic and thermal Free Energies -954.525493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -2.5421 5.9005 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4559 -120.4814 -117.5940 12.0332 1.5363 2.7235

JOB |

Energies

Energy Value Units
SCF Done: -954.767712138 Eh

Energy Value Units
HF -954.7677121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -2.5421 5.9005 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4559 -120.4814 -117.5940 12.0332 1.5363 2.7235

JOB |

Energies

Energy Value Units
SCF Done: -954.767712138 Eh

Energy Value Units
HF -954.7677121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -2.5421 5.9005 7.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4559 -120.4814 -117.5940 12.0332 1.5363 2.7235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.833579574 Eh

Energy Value Units
HF -954.8335796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5215 -2.5285 5.7419 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9747 -120.3984 -117.2666 11.9465 1.4350 2.8014

Report data Creative Commons License
This HTML file Creative Commons License