GENERAL INFO

Title: enoxastrobin_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424297
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H22ClNO4
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: -1667.77992751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -0.6404 1.2782 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992751 Eh
Zero-point correction 0.394560 Eh
Thermal correction to Energy 0.422215 Eh
Thermal correction to Enthalpy 0.423159 Eh
Thermal correction to Gibbs Free Energy 0.332198 Eh
Sum of electronic and zero-point Energies -1667.385367 Eh
Sum of electronic and thermal Energies -1667.357713 Eh
Sum of electronic and thermal Enthalpies -1667.356768 Eh
Sum of electronic and thermal Free Energies -1667.447729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -0.6404 1.2782 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992751 Eh

Energy Value Units
HF -1667.7799275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -0.6404 1.2782 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992751 Eh

Energy Value Units
HF -1667.7799275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -0.6404 1.2782 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.86762587 Eh

Energy Value Units
HF -1667.8676259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3742 -0.5399 1.2095 1.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1706 -164.0257 -164.7668 -12.8781 11.6760 -0.5898

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