GENERAL INFO

Title: isopyrazam_anti_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424060
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: -1215.54934538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -5.3247 -1.2565 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -164.2470 -156.4644 9.5293 13.8566 2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1215.54934538 Eh
Zero-point correction 0.402789 Eh
Thermal correction to Energy 0.426448 Eh
Thermal correction to Enthalpy 0.427392 Eh
Thermal correction to Gibbs Free Energy 0.347572 Eh
Sum of electronic and zero-point Energies -1215.146556 Eh
Sum of electronic and thermal Energies -1215.122898 Eh
Sum of electronic and thermal Enthalpies -1215.121953 Eh
Sum of electronic and thermal Free Energies -1215.201773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -5.3247 -1.2565 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6430 -164.2470 -156.4644 9.5293 13.8566 2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1215.54934538 Eh

Energy Value Units
HF -1215.5493454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -5.3247 -1.2565 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6429 -164.2469 -156.4644 9.5293 13.8566 2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1215.54934538 Eh

Energy Value Units
HF -1215.5493454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -5.3247 -1.2565 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6430 -164.2470 -156.4644 9.5293 13.8566 2.4941

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62688332 Eh

Energy Value Units
HF -1215.6268833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8442 -5.3427 -1.1985 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4035 -164.2399 -155.8596 9.2468 13.6792 2.5584

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