GENERAL INFO

Title: pyraclonil_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365279
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: -1369.53036726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1952 3.2720 3.7826 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203

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Energies

Energy Value Units
SCF Done: -1369.53036726 Eh
Zero-point correction 0.286988 Eh
Thermal correction to Energy 0.307119 Eh
Thermal correction to Enthalpy 0.308063 Eh
Thermal correction to Gibbs Free Energy 0.236053 Eh
Sum of electronic and zero-point Energies -1369.243380 Eh
Sum of electronic and thermal Energies -1369.223248 Eh
Sum of electronic and thermal Enthalpies -1369.222304 Eh
Sum of electronic and thermal Free Energies -1369.294314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1952 3.2720 3.7826 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203

JOB |

Energies

Energy Value Units
SCF Done: -1369.53036726 Eh

Energy Value Units
HF -1369.5303673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1952 3.2720 3.7826 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203

JOB |

Energies

Energy Value Units
SCF Done: -1369.53036726 Eh

Energy Value Units
HF -1369.5303673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1952 3.2720 3.7826 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5252 -133.3852 -135.3685 -1.4990 -1.9643 0.4203

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.59780551 Eh

Energy Value Units
HF -1369.5978055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2266 3.2537 3.6976 12.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8685 -133.1937 -135.0404 -1.6352 -1.9694 0.5315

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