GENERAL INFO

Title: metominostrobin_E_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233693
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: -954.767954338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3443 0.5749 4.0380 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1463 -122.5265 -114.4592 -4.3639 7.2855 -2.0353

JOB |

Energies

Energy Value Units
SCF Done: -954.767954338 Eh
Zero-point correction 0.292756 Eh
Thermal correction to Energy 0.312292 Eh
Thermal correction to Enthalpy 0.313237 Eh
Thermal correction to Gibbs Free Energy 0.243571 Eh
Sum of electronic and zero-point Energies -954.475199 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 -954.524383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3443 0.5749 4.0380 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1463 -122.5265 -114.4592 -4.3639 7.2855 -2.0353

JOB |

Energies

Energy Value Units
SCF Done: -954.767954338 Eh

Energy Value Units
HF -954.7679543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3443 0.5749 4.0380 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1463 -122.5265 -114.4592 -4.3639 7.2855 -2.0353

JOB |

Energies

Energy Value Units
SCF Done: -954.767954338 Eh

Energy Value Units
HF -954.7679543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3443 0.5749 4.0380 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1463 -122.5265 -114.4592 -4.3639 7.2855 -2.0353

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.833899945 Eh

Energy Value Units
HF -954.8338999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2225 0.7041 4.0391 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6156 -122.1639 -114.4318 -4.5363 7.0135 -2.1193

Report data Creative Commons License
This HTML file Creative Commons License