GENERAL INFO

Title: pyraclonil_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365276
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN6
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: -1369.53086706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1896 4.0948 1.6995 12.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7030 -133.8678 -134.8716 -5.0791 8.9453 0.3383

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Energies

Energy Value Units
SCF Done: -1369.53086706 Eh
Zero-point correction 0.286898 Eh
Thermal correction to Energy 0.307044 Eh
Thermal correction to Enthalpy 0.307989 Eh
Thermal correction to Gibbs Free Energy 0.236991 Eh
Sum of electronic and zero-point Energies -1369.243969 Eh
Sum of electronic and thermal Energies -1369.223823 Eh
Sum of electronic and thermal Enthalpies -1369.222878 Eh
Sum of electronic and thermal Free Energies -1369.293876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1896 4.0948 1.6995 12.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7030 -133.8678 -134.8716 -5.0791 8.9453 0.3383

JOB |

Energies

Energy Value Units
SCF Done: -1369.53086706 Eh

Energy Value Units
HF -1369.5308671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1896 4.0948 1.6995 12.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7031 -133.8678 -134.8716 -5.0791 8.9453 0.3383

JOB |

Energies

Energy Value Units
SCF Done: -1369.53086706 Eh

Energy Value Units
HF -1369.5308671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1896 4.0948 1.6995 12.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7031 -133.8678 -134.8716 -5.0791 8.9453 0.3383

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.59847264 Eh

Energy Value Units
HF -1369.5984726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1897 4.0387 1.6221 12.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0071 -133.6030 -134.6683 -5.0214 8.9167 0.4225

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