GENERAL INFO

Title: isopyrazam_syn_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424042
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: -1215.55067479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3566 5.5694 5.8439 12.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5809 -154.1065 -141.2187 -18.3608 -7.9824 -2.4618

JOB |

Energies

Energy Value Units
SCF Done: -1215.55067479 Eh
Zero-point correction 0.402747 Eh
Thermal correction to Energy 0.426075 Eh
Thermal correction to Enthalpy 0.427019 Eh
Thermal correction to Gibbs Free Energy 0.349992 Eh
Sum of electronic and zero-point Energies -1215.147927 Eh
Sum of electronic and thermal Energies -1215.124600 Eh
Sum of electronic and thermal Enthalpies -1215.123656 Eh
Sum of electronic and thermal Free Energies -1215.200683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3566 5.5694 5.8439 12.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5809 -154.1065 -141.2187 -18.3608 -7.9824 -2.4618

JOB |

Energies

Energy Value Units
SCF Done: -1215.55067479 Eh

Energy Value Units
HF -1215.5506748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3566 5.5694 5.8439 12.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5809 -154.1065 -141.2187 -18.3608 -7.9824 -2.4618

JOB |

Energies

Energy Value Units
SCF Done: -1215.55067479 Eh

Energy Value Units
HF -1215.5506748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3566 5.5694 5.8439 12.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5809 -154.1065 -141.2187 -18.3608 -7.9824 -2.4618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.62794607 Eh

Energy Value Units
HF -1215.6279461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2120 5.4508 5.7114 12.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9445 -153.9318 -141.0027 -17.9126 -8.0662 -2.3075

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