GENERAL INFO

Title: fenaminstrobin_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233784
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: -2123.53970972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 3.9556 -2.7182 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6744 -163.1620 -174.4929 1.3191 -16.1613 -10.4190

JOB |

Energies

Energy Value Units
SCF Done: -2123.53970972 Eh
Zero-point correction 0.385296 Eh
Thermal correction to Energy 0.414310 Eh
Thermal correction to Enthalpy 0.415255 Eh
Thermal correction to Gibbs Free Energy 0.321819 Eh
Sum of electronic and zero-point Energies -2123.154414 Eh
Sum of electronic and thermal Energies -2123.125399 Eh
Sum of electronic and thermal Enthalpies -2123.124455 Eh
Sum of electronic and thermal Free Energies -2123.217891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 3.9556 -2.7182 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6744 -163.1620 -174.4929 1.3191 -16.1613 -10.4190

JOB |

Energies

Energy Value Units
SCF Done: -2123.53970972 Eh

Energy Value Units
HF -2123.5397097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 3.9556 -2.7182 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6744 -163.1620 -174.4929 1.3191 -16.1613 -10.4190

JOB |

Energies

Energy Value Units
SCF Done: -2123.53970972 Eh

Energy Value Units
HF -2123.5397097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 3.9556 -2.7182 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6744 -163.1620 -174.4929 1.3191 -16.1613 -10.4190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.63104797 Eh

Energy Value Units
HF -2123.631048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2637 3.8973 -2.7445 4.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4862 -163.3804 -174.2361 1.2932 -15.8596 -10.2605

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