GENERAL INFO

Title: isopyrazam_syn_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424046
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

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Energies

Energy Value Units
SCF Done: -1215.55719081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.2104 -0.2125 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2352 -150.2782 -152.9403 19.6259 -8.2566 3.2075

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Energies

Energy Value Units
SCF Done: -1215.55719081 Eh
Zero-point correction 0.402496 Eh
Thermal correction to Energy 0.426155 Eh
Thermal correction to Enthalpy 0.427099 Eh
Thermal correction to Gibbs Free Energy 0.347582 Eh
Sum of electronic and zero-point Energies -1215.154695 Eh
Sum of electronic and thermal Energies -1215.131036 Eh
Sum of electronic and thermal Enthalpies -1215.130092 Eh
Sum of electronic and thermal Free Energies -1215.209609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.2104 -0.2125 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2352 -150.2782 -152.9403 19.6259 -8.2566 3.2075

JOB |

Energies

Energy Value Units
SCF Done: -1215.55719081 Eh

Energy Value Units
HF -1215.5571908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.2104 -0.2125 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2352 -150.2782 -152.9403 19.6259 -8.2566 3.2075

JOB |

Energies

Energy Value Units
SCF Done: -1215.55719081 Eh

Energy Value Units
HF -1215.5571908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.2104 -0.2125 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2352 -150.2782 -152.9403 19.6259 -8.2566 3.2075

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1215.63464528 Eh

Energy Value Units
HF -1215.6346453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6281 1.1331 -0.1577 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8534 -149.9895 -152.6197 19.1742 -8.3601 3.1098

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