GENERAL INFO

Title: fenaminstrobin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233782
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: -2123.54009381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 5.0830 -1.9191 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3541 -173.0754 -182.9864 -6.3788 -11.9522 1.7805

JOB |

Energies

Energy Value Units
SCF Done: -2123.54009381 Eh
Zero-point correction 0.384896 Eh
Thermal correction to Energy 0.414238 Eh
Thermal correction to Enthalpy 0.415182 Eh
Thermal correction to Gibbs Free Energy 0.320938 Eh
Sum of electronic and zero-point Energies -2123.155198 Eh
Sum of electronic and thermal Energies -2123.125856 Eh
Sum of electronic and thermal Enthalpies -2123.124912 Eh
Sum of electronic and thermal Free Energies -2123.219155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 5.0830 -1.9191 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3541 -173.0754 -182.9864 -6.3788 -11.9522 1.7805

JOB |

Energies

Energy Value Units
SCF Done: -2123.54009381 Eh

Energy Value Units
HF -2123.5400938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 5.0830 -1.9191 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3541 -173.0754 -182.9864 -6.3788 -11.9522 1.7805

JOB |

Energies

Energy Value Units
SCF Done: -2123.54009381 Eh

Energy Value Units
HF -2123.5400938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9901 5.0830 -1.9191 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3541 -173.0754 -182.9864 -6.3788 -11.9522 1.7805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.63123480 Eh

Energy Value Units
HF -2123.6312348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 4.9913 -1.9139 6.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3918 -172.8612 -182.5915 -6.2391 -11.9471 1.8203

Report data Creative Commons License
This HTML file Creative Commons License