GENERAL INFO

Title: azoxystrobin_Z_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233884
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

JOB |

Energies

Energy Value Units
SCF Done: -1389.32962057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -1.1152 0.4955 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6991 -162.4480 -171.3127 -3.6420 -2.5933 7.4548

JOB |

Energies

Energy Value Units
SCF Done: -1389.32962057 Eh
Zero-point correction 0.352707 Eh
Thermal correction to Energy 0.379422 Eh
Thermal correction to Enthalpy 0.380366 Eh
Thermal correction to Gibbs Free Energy 0.292069 Eh
Sum of electronic and zero-point Energies -1388.976914 Eh
Sum of electronic and thermal Energies -1388.950199 Eh
Sum of electronic and thermal Enthalpies -1388.949254 Eh
Sum of electronic and thermal Free Energies -1389.037551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -1.1152 0.4955 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6991 -162.4480 -171.3127 -3.6420 -2.5933 7.4548

JOB |

Energies

Energy Value Units
SCF Done: -1389.32962057 Eh

Energy Value Units
HF -1389.3296206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -1.1152 0.4955 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6991 -162.4480 -171.3127 -3.6420 -2.5933 7.4548

JOB |

Energies

Energy Value Units
SCF Done: -1389.32962057 Eh

Energy Value Units
HF -1389.3296206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 -1.1152 0.4955 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6991 -162.4480 -171.3127 -3.6420 -2.5933 7.4548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43247921 Eh

Energy Value Units
HF -1389.4324792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9223 -1.0924 0.5196 2.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9760 -162.2830 -171.0690 -3.9895 -2.8892 7.3429

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