GENERAL INFO

Title: enoxastrobin_CONF142_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424299
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: -1667.77939254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8980 -4.3303 3.1898 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316

JOB |

Energies

Energy Value Units
SCF Done: -1667.77939254 Eh
Zero-point correction 0.394619 Eh
Thermal correction to Energy 0.422305 Eh
Thermal correction to Enthalpy 0.423250 Eh
Thermal correction to Gibbs Free Energy 0.332235 Eh
Sum of electronic and zero-point Energies -1667.384774 Eh
Sum of electronic and thermal Energies -1667.357087 Eh
Sum of electronic and thermal Enthalpies -1667.356143 Eh
Sum of electronic and thermal Free Energies -1667.447158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8980 -4.3303 3.1898 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316

JOB |

Energies

Energy Value Units
SCF Done: -1667.77939254 Eh

Energy Value Units
HF -1667.7793925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8980 -4.3302 3.1898 6.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316

JOB |

Energies

Energy Value Units
SCF Done: -1667.77939254 Eh

Energy Value Units
HF -1667.7793925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8980 -4.3302 3.1898 6.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.86720294 Eh

Energy Value Units
HF -1667.8672029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8912 -4.2726 3.1473 6.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6153 -143.7844 -163.8658 -5.1065 0.9081 -6.4726

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