GENERAL INFO

Title: azoxystrobin_Z_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424427
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: -1389.35689707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 -2.4335 4.6485 7.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278

JOB |

Energies

Energy Value Units
SCF Done: -1389.35689707 Eh
Zero-point correction 0.352407 Eh
Thermal correction to Energy 0.378842 Eh
Thermal correction to Enthalpy 0.379787 Eh
Thermal correction to Gibbs Free Energy 0.294324 Eh
Sum of electronic and zero-point Energies -1389.004491 Eh
Sum of electronic and thermal Energies -1388.978055 Eh
Sum of electronic and thermal Enthalpies -1388.977111 Eh
Sum of electronic and thermal Free Energies -1389.062573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 -2.4335 4.6485 7.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278

JOB |

Energies

Energy Value Units
SCF Done: -1389.35689707 Eh

Energy Value Units
HF -1389.3568971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 -2.4335 4.6485 7.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278

JOB |

Energies

Energy Value Units
SCF Done: -1389.35689707 Eh

Energy Value Units
HF -1389.3568971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9145 -2.4335 4.6485 7.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1019 -169.1248 -165.9556 10.6842 20.9369 2.0278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.45630854 Eh

Energy Value Units
HF -1389.4563085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9852 -2.4486 4.7867 8.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5547 -168.7475 -165.7629 10.7133 20.6517 1.8668

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