GENERAL INFO

Title: isopyrazam_anti_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424059
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: -1215.55044025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2772 1.4599 7.2985 11.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0028 -145.5736 -143.5726 -12.1408 -11.7702 -7.4516

JOB |

Energies

Energy Value Units
SCF Done: -1215.55044025 Eh
Zero-point correction 0.402595 Eh
Thermal correction to Energy 0.426126 Eh
Thermal correction to Enthalpy 0.427070 Eh
Thermal correction to Gibbs Free Energy 0.348825 Eh
Sum of electronic and zero-point Energies -1215.147845 Eh
Sum of electronic and thermal Energies -1215.124315 Eh
Sum of electronic and thermal Enthalpies -1215.123370 Eh
Sum of electronic and thermal Free Energies -1215.201615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2772 1.4599 7.2985 11.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0028 -145.5736 -143.5726 -12.1408 -11.7702 -7.4516

JOB |

Energies

Energy Value Units
SCF Done: -1215.55044025 Eh

Energy Value Units
HF -1215.5504402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2772 1.4599 7.2985 11.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0028 -145.5736 -143.5726 -12.1408 -11.7702 -7.4516

JOB |

Energies

Energy Value Units
SCF Done: -1215.55044025 Eh

Energy Value Units
HF -1215.5504402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2772 1.4599 7.2985 11.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0028 -145.5736 -143.5726 -12.1408 -11.7702 -7.4516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62764071 Eh

Energy Value Units
HF -1215.6276407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1360 1.4366 7.1253 11.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2799 -145.7312 -143.1866 -11.7154 -11.7571 -7.3732

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