GENERAL INFO

Title: fenaminstrobin_CONF291_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424253
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: -2123.54008191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 4.6445 3.6010 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0027 -192.0730 -178.2112 20.9675 -5.2992 -3.5938

JOB |

Energies

Energy Value Units
SCF Done: -2123.54008191 Eh
Zero-point correction 0.385294 Eh
Thermal correction to Energy 0.414275 Eh
Thermal correction to Enthalpy 0.415219 Eh
Thermal correction to Gibbs Free Energy 0.322848 Eh
Sum of electronic and zero-point Energies -2123.154788 Eh
Sum of electronic and thermal Energies -2123.125807 Eh
Sum of electronic and thermal Enthalpies -2123.124863 Eh
Sum of electronic and thermal Free Energies -2123.217234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 4.6445 3.6010 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0027 -192.0730 -178.2112 20.9675 -5.2992 -3.5938

JOB |

Energies

Energy Value Units
SCF Done: -2123.54008191 Eh

Energy Value Units
HF -2123.5400819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 4.6445 3.6010 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0027 -192.0730 -178.2112 20.9675 -5.2992 -3.5938

JOB |

Energies

Energy Value Units
SCF Done: -2123.54008191 Eh

Energy Value Units
HF -2123.5400819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0615 4.6445 3.6010 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0027 -192.0730 -178.2112 20.9675 -5.2992 -3.5938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2123.63119443 Eh

Energy Value Units
HF -2123.6311944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0612 4.6169 3.5408 5.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4140 -192.0772 -177.7558 20.6746 -5.0609 -3.4460

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