GENERAL INFO

Title: isopyrazam_anti_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424061
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: -1215.55657957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4808 1.6609 -0.1823 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425

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Energies

Energy Value Units
SCF Done: -1215.55657957 Eh
Zero-point correction 0.402832 Eh
Thermal correction to Energy 0.426394 Eh
Thermal correction to Enthalpy 0.427339 Eh
Thermal correction to Gibbs Free Energy 0.348359 Eh
Sum of electronic and zero-point Energies -1215.153747 Eh
Sum of electronic and thermal Energies -1215.130185 Eh
Sum of electronic and thermal Enthalpies -1215.129241 Eh
Sum of electronic and thermal Free Energies -1215.208220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4808 1.6609 -0.1823 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425

JOB |

Energies

Energy Value Units
SCF Done: -1215.55657957 Eh

Energy Value Units
HF -1215.5565796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4808 1.6609 -0.1823 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425

JOB |

Energies

Energy Value Units
SCF Done: -1215.55657957 Eh

Energy Value Units
HF -1215.5565796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4808 1.6609 -0.1823 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1676 -145.3057 -157.2052 15.9051 -13.1348 0.9425

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1215.63407704 Eh

Energy Value Units
HF -1215.634077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3957 1.6051 -0.1047 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7400 -145.2243 -156.7642 15.4243 -13.1058 0.8430

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