GENERAL INFO

Title: pyraclostrobin_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233624
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: -1660.54973516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 2.1962 1.0259 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641

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Energies

Energy Value Units
SCF Done: -1660.54973516 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 0.287510 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 -1660.262225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 2.1962 1.0259 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973516 Eh

Energy Value Units
HF -1660.5497352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 2.1962 1.0259 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973516 Eh

Energy Value Units
HF -1660.5497352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 2.1962 1.0259 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1660.63983278 Eh

Energy Value Units
HF -1660.6398328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 2.1430 0.8556 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5106 -148.9680 -158.0572 -27.9808 -0.7211 -0.1317

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