GENERAL INFO

Title: fenaminstrobin_CONF115_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233785
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.53981048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3893 -5.4882 1.1934 5.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7480 -171.0318 -175.0085 16.7437 7.7630 -11.6273

JOB |

Energies

Energy Value Units
SCF Done: -2123.53981048 Eh
Zero-point correction 0.385391 Eh
Thermal correction to Energy 0.414343 Eh
Thermal correction to Enthalpy 0.415287 Eh
Thermal correction to Gibbs Free Energy 0.322838 Eh
Sum of electronic and zero-point Energies -2123.154419 Eh
Sum of electronic and thermal Energies -2123.125467 Eh
Sum of electronic and thermal Enthalpies -2123.124523 Eh
Sum of electronic and thermal Free Energies -2123.216972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3893 -5.4882 1.1934 5.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7480 -171.0318 -175.0085 16.7437 7.7630 -11.6272

JOB |

Energies

Energy Value Units
SCF Done: -2123.53981048 Eh

Energy Value Units
HF -2123.5398105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3893 -5.4882 1.1934 5.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7480 -171.0318 -175.0085 16.7437 7.7630 -11.6272

JOB |

Energies

Energy Value Units
SCF Done: -2123.53981048 Eh

Energy Value Units
HF -2123.5398105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3893 -5.4882 1.1934 5.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7480 -171.0318 -175.0085 16.7437 7.7630 -11.6272

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.63109282 Eh

Energy Value Units
HF -2123.6310928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 -5.4737 1.1722 5.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6531 -171.1526 -174.6848 16.7311 7.6481 -11.4878

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