GENERAL INFO

Title: metominostrobin_Z_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233680
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: -954.764592397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -1.5113 -3.7310 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6714 -96.6234 -129.0662 2.8075 1.9888 11.0977

JOB |

Energies

Energy Value Units
SCF Done: -954.764592397 Eh
Zero-point correction 0.292386 Eh
Thermal correction to Energy 0.312190 Eh
Thermal correction to Enthalpy 0.313134 Eh
Thermal correction to Gibbs Free Energy 0.241657 Eh
Sum of electronic and zero-point Energies -954.472206 Eh
Sum of electronic and thermal Energies -954.452402 Eh
Sum of electronic and thermal Enthalpies -954.451458 Eh
Sum of electronic and thermal Free Energies -954.522935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -1.5113 -3.7310 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6714 -96.6234 -129.0662 2.8075 1.9888 11.0977

JOB |

Energies

Energy Value Units
SCF Done: -954.764592397 Eh

Energy Value Units
HF -954.7645924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -1.5113 -3.7310 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6714 -96.6234 -129.0662 2.8075 1.9888 11.0977

JOB |

Energies

Energy Value Units
SCF Done: -954.764592397 Eh

Energy Value Units
HF -954.7645924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -1.5113 -3.7310 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6714 -96.6234 -129.0662 2.8075 1.9888 11.0977

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.830390201 Eh

Energy Value Units
HF -954.8303902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4856 -1.5920 -3.7721 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3622 -96.8093 -128.6711 3.0789 1.8374 10.8916

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