GENERAL INFO

Title: dimoxystrobin_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424310
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: -1072.75760193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 6.1651 -2.4953 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189

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Energies

Energy Value Units
SCF Done: -1072.75760193 Eh
Zero-point correction 0.377082 Eh
Thermal correction to Energy 0.401070 Eh
Thermal correction to Enthalpy 0.402014 Eh
Thermal correction to Gibbs Free Energy 0.323336 Eh
Sum of electronic and zero-point Energies -1072.380520 Eh
Sum of electronic and thermal Energies -1072.356532 Eh
Sum of electronic and thermal Enthalpies -1072.355588 Eh
Sum of electronic and thermal Free Energies -1072.434266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 6.1651 -2.4953 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189

JOB |

Energies

Energy Value Units
SCF Done: -1072.75760193 Eh

Energy Value Units
HF -1072.7576019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 6.1651 -2.4953 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189

JOB |

Energies

Energy Value Units
SCF Done: -1072.75760193 Eh

Energy Value Units
HF -1072.7576019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 6.1651 -2.4953 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.82981726 Eh

Energy Value Units
HF -1072.8298173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 6.0404 -2.5599 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5571 -127.3893 -141.7352 -11.6959 -2.9006 -8.3291

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