GENERAL INFO

Title: isopyrazam_syn_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424045
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.55080823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3008 2.1518 6.4383 11.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308

JOB |

Energies

Energy Value Units
SCF Done: -1215.55080823 Eh
Zero-point correction 0.402875 Eh
Thermal correction to Energy 0.426185 Eh
Thermal correction to Enthalpy 0.427130 Eh
Thermal correction to Gibbs Free Energy 0.349721 Eh
Sum of electronic and zero-point Energies -1215.147934 Eh
Sum of electronic and thermal Energies -1215.124623 Eh
Sum of electronic and thermal Enthalpies -1215.123679 Eh
Sum of electronic and thermal Free Energies -1215.201088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3008 2.1518 6.4383 11.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308

JOB |

Energies

Energy Value Units
SCF Done: -1215.55080823 Eh

Energy Value Units
HF -1215.5508082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3008 2.1518 6.4383 11.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308

JOB |

Energies

Energy Value Units
SCF Done: -1215.55080823 Eh

Energy Value Units
HF -1215.5508082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3008 2.1518 6.4383 11.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -154.5808 -143.3676 -1.7815 -10.6315 -0.7308

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62793229 Eh

Energy Value Units
HF -1215.6279323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1576 2.1823 6.2955 11.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8602 -154.3870 -143.1012 -2.0665 -10.6401 -0.7615

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