GENERAL INFO

Title: dimoxystrobin_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424311
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H22N2O3
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: -1072.75904496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 8.1851 -0.9486 8.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904496 Eh
Zero-point correction 0.377179 Eh
Thermal correction to Energy 0.401161 Eh
Thermal correction to Enthalpy 0.402105 Eh
Thermal correction to Gibbs Free Energy 0.322859 Eh
Sum of electronic and zero-point Energies -1072.381866 Eh
Sum of electronic and thermal Energies -1072.357884 Eh
Sum of electronic and thermal Enthalpies -1072.356940 Eh
Sum of electronic and thermal Free Energies -1072.436186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 8.1851 -0.9486 8.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904496 Eh

Energy Value Units
HF -1072.759045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 8.1851 -0.9486 8.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904496 Eh

Energy Value Units
HF -1072.759045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 8.1851 -0.9486 8.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.83125814 Eh

Energy Value Units
HF -1072.8312581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4254 8.1013 -0.9937 8.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5306 -145.8604 -134.0941 -8.8321 13.8393 7.3795

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