GENERAL INFO

Title: azoxystrobin_E_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424446
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: -1389.36217559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 6.8499 -1.6350 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9025 -175.4335 -180.8133 -16.2974 -9.9721 -5.3199

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Energies

Energy Value Units
SCF Done: -1389.36217559 Eh
Zero-point correction 0.352503 Eh
Thermal correction to Energy 0.379064 Eh
Thermal correction to Enthalpy 0.380008 Eh
Thermal correction to Gibbs Free Energy 0.292438 Eh
Sum of electronic and zero-point Energies -1389.009672 Eh
Sum of electronic and thermal Energies -1388.983112 Eh
Sum of electronic and thermal Enthalpies -1388.982167 Eh
Sum of electronic and thermal Free Energies -1389.069738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 6.8499 -1.6350 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9025 -175.4335 -180.8133 -16.2974 -9.9721 -5.3199

JOB |

Energies

Energy Value Units
SCF Done: -1389.36217559 Eh

Energy Value Units
HF -1389.3621756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 6.8499 -1.6350 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9025 -175.4335 -180.8133 -16.2974 -9.9721 -5.3199

JOB |

Energies

Energy Value Units
SCF Done: -1389.36217559 Eh

Energy Value Units
HF -1389.3621756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 6.8499 -1.6350 7.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9025 -175.4335 -180.8133 -16.2974 -9.9721 -5.3199

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.46176760 Eh

Energy Value Units
HF -1389.4617676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2060 7.0160 -1.6326 7.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3175 -175.8485 -180.1050 -15.9075 -9.5307 -5.2592

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