GENERAL INFO

Title: pyraclostrobin_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233623
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
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: -1660.54973513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.1961 1.0262 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5945 -148.6797 -158.3500 -28.4401 -1.1189 -0.4646

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Energies

Energy Value Units
SCF Done: -1660.54973513 Eh
Zero-point correction 0.345553 Eh
Thermal correction to Energy 0.370206 Eh
Thermal correction to Enthalpy 0.371150 Eh
Thermal correction to Gibbs Free Energy 0.287508 Eh
Sum of electronic and zero-point Energies -1660.204182 Eh
Sum of electronic and thermal Energies -1660.179529 Eh
Sum of electronic and thermal Enthalpies -1660.178585 Eh
Sum of electronic and thermal Free Energies -1660.262227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.1961 1.0262 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5945 -148.6797 -158.3500 -28.4401 -1.1189 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973513 Eh

Energy Value Units
HF -1660.5497351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.1961 1.0262 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5944 -148.6797 -158.3500 -28.4401 -1.1189 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973513 Eh

Energy Value Units
HF -1660.5497351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.1961 1.0262 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5944 -148.6797 -158.3500 -28.4401 -1.1189 -0.4646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.63983260 Eh

Energy Value Units
HF -1660.6398326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8053 2.1429 0.8559 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5094 -148.9686 -158.0566 -27.9802 -0.7220 -0.1322

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