GENERAL INFO

Title: enoxastrobin_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424296
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: -1667.77992733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.6376 1.2847 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0873 -163.7766 -164.9864 -12.6771 11.9091 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992733 Eh
Zero-point correction 0.394569 Eh
Thermal correction to Energy 0.422215 Eh
Thermal correction to Enthalpy 0.423159 Eh
Thermal correction to Gibbs Free Energy 0.332371 Eh
Sum of electronic and zero-point Energies -1667.385359 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 -1667.447557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.6376 1.2847 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0874 -163.7766 -164.9864 -12.6771 11.9091 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992733 Eh

Energy Value Units
HF -1667.7799273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.6376 1.2847 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0874 -163.7766 -164.9864 -12.6771 11.9091 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992733 Eh

Energy Value Units
HF -1667.7799273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.6376 1.2847 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0874 -163.7766 -164.9864 -12.6771 11.9091 -0.9453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.86762540 Eh

Energy Value Units
HF -1667.8676254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3769 -0.5371 1.2158 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1402 -164.0139 -164.7909 -12.8813 11.6566 -0.5844

Report data Creative Commons License
This HTML file Creative Commons License