GENERAL INFO

Title: azoxystrobin_E_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233886
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17N3O5
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: -1389.36330308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 5.0943 -2.5978 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8322 -163.9436 -168.4247 23.9375 -14.3876 -7.2450

JOB |

Energies

Energy Value Units
SCF Done: -1389.36330308 Eh
Zero-point correction 0.352325 Eh
Thermal correction to Energy 0.378895 Eh
Thermal correction to Enthalpy 0.379839 Eh
Thermal correction to Gibbs Free Energy 0.293050 Eh
Sum of electronic and zero-point Energies -1389.010978 Eh
Sum of electronic and thermal Energies -1388.984408 Eh
Sum of electronic and thermal Enthalpies -1388.983464 Eh
Sum of electronic and thermal Free Energies -1389.070253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 5.0943 -2.5978 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8322 -163.9435 -168.4246 23.9375 -14.3876 -7.2450

JOB |

Energies

Energy Value Units
SCF Done: -1389.36330308 Eh

Energy Value Units
HF -1389.3633031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 5.0943 -2.5978 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8322 -163.9435 -168.4246 23.9375 -14.3876 -7.2450

JOB |

Energies

Energy Value Units
SCF Done: -1389.36330308 Eh

Energy Value Units
HF -1389.3633031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 5.0943 -2.5978 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8322 -163.9435 -168.4246 23.9375 -14.3876 -7.2450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.46295582 Eh

Energy Value Units
HF -1389.4629558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9861 5.0075 -2.7612 6.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2056 -163.5609 -168.3068 23.2047 -14.6295 -7.1625

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