GENERAL INFO

Title: dimoxystrobin_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424312
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: -1072.75904499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 8.1819 -0.9506 8.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904499 Eh
Zero-point correction 0.377177 Eh
Thermal correction to Energy 0.401163 Eh
Thermal correction to Enthalpy 0.402107 Eh
Thermal correction to Gibbs Free Energy 0.322842 Eh
Sum of electronic and zero-point Energies -1072.381868 Eh
Sum of electronic and thermal Energies -1072.357882 Eh
Sum of electronic and thermal Enthalpies -1072.356938 Eh
Sum of electronic and thermal Free Energies -1072.436203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 8.1819 -0.9506 8.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904499 Eh

Energy Value Units
HF -1072.759045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 8.1819 -0.9506 8.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986

JOB |

Energies

Energy Value Units
SCF Done: -1072.75904499 Eh

Energy Value Units
HF -1072.759045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 8.1819 -0.9506 8.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.83125821 Eh

Energy Value Units
HF -1072.8312582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4307 8.0982 -0.9957 8.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5469 -145.8510 -134.0989 -8.8449 13.8494 7.3746

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