GENERAL INFO

Title: pyraclostrobin_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423849
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.6031 0.5481 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6887 -148.2354 -163.4593 18.8124 19.0520 4.3563

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Energies

Energy Value Units
SCF Done: -1660.54422339 Eh
Zero-point correction 0.345648 Eh
Thermal correction to Energy 0.370199 Eh
Thermal correction to Enthalpy 0.371144 Eh
Thermal correction to Gibbs Free Energy 0.288804 Eh
Sum of electronic and zero-point Energies -1660.198576 Eh
Sum of electronic and thermal Energies -1660.174024 Eh
Sum of electronic and thermal Enthalpies -1660.173080 Eh
Sum of electronic and thermal Free Energies -1660.255419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.6031 0.5481 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6887 -148.2354 -163.4593 18.8124 19.0520 4.3563

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422339 Eh

Energy Value Units
HF -1660.5442234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.6031 0.5481 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6887 -148.2355 -163.4593 18.8124 19.0520 4.3563

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422339 Eh

Energy Value Units
HF -1660.5442234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -2.6031 0.5481 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6887 -148.2354 -163.4593 18.8124 19.0520 4.3563

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1660.63359358 Eh

Energy Value Units
HF -1660.6335936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2840 -2.4898 0.3604 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3326 -147.9391 -163.2866 18.3738 18.8201 4.1929

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