GENERAL INFO

Title: metominostrobin_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423970
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: -954.767954422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 -0.5744 4.0391 5.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339

JOB |

Energies

Energy Value Units
SCF Done: -954.767954422 Eh
Zero-point correction 0.292758 Eh
Thermal correction to Energy 0.312292 Eh
Thermal correction to Enthalpy 0.313236 Eh
Thermal correction to Gibbs Free Energy 0.243583 Eh
Sum of electronic and zero-point Energies -954.475197 Eh
Sum of electronic and thermal Energies -954.455662 Eh
Sum of electronic and thermal Enthalpies -954.454718 Eh
Sum of electronic and thermal Free Energies -954.524372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 -0.5744 4.0391 5.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339

JOB |

Energies

Energy Value Units
SCF Done: -954.767954422 Eh

Energy Value Units
HF -954.7679544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 -0.5744 4.0391 5.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339

JOB |

Energies

Energy Value Units
SCF Done: -954.767954422 Eh

Energy Value Units
HF -954.7679544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 -0.5744 4.0391 5.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1489 -122.5114 -114.4669 -4.3634 -7.2879 2.0339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.833899948 Eh

Energy Value Units
HF -954.8338999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2215 -0.7035 4.0404 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6184 -122.1490 -114.4391 -4.5359 -7.0158 2.1179

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