GENERAL INFO

Title: isopyrazam_syn_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424048
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1215.55603726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -3.6820 2.0795 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571

JOB |

Energies

Energy Value Units
SCF Done: -1215.55603726 Eh
Zero-point correction 0.402395 Eh
Thermal correction to Energy 0.426132 Eh
Thermal correction to Enthalpy 0.427077 Eh
Thermal correction to Gibbs Free Energy 0.347181 Eh
Sum of electronic and zero-point Energies -1215.153642 Eh
Sum of electronic and thermal Energies -1215.129905 Eh
Sum of electronic and thermal Enthalpies -1215.128961 Eh
Sum of electronic and thermal Free Energies -1215.208856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -3.6820 2.0795 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571

JOB |

Energies

Energy Value Units
SCF Done: -1215.55603726 Eh

Energy Value Units
HF -1215.5560373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -3.6820 2.0795 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571

JOB |

Energies

Energy Value Units
SCF Done: -1215.55603726 Eh

Energy Value Units
HF -1215.5560373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -3.6820 2.0795 5.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63355274 Eh

Energy Value Units
HF -1215.6335527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 -3.5971 2.0854 5.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9236 -139.6705 -164.5984 -18.1933 -0.7268 1.5277

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