GENERAL INFO

Title: azoxystrobin_E_CONF98_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233896
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: -1389.33695937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 2.6667 1.2190 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2995 -179.1525 -169.8661 0.0655 3.4958 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695937 Eh
Zero-point correction 0.352834 Eh
Thermal correction to Energy 0.379397 Eh
Thermal correction to Enthalpy 0.380341 Eh
Thermal correction to Gibbs Free Energy 0.293505 Eh
Sum of electronic and zero-point Energies -1388.984125 Eh
Sum of electronic and thermal Energies -1388.957563 Eh
Sum of electronic and thermal Enthalpies -1388.956619 Eh
Sum of electronic and thermal Free Energies -1389.043454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 2.6667 1.2190 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2995 -179.1525 -169.8661 0.0655 3.4958 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695937 Eh

Energy Value Units
HF -1389.3369594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 2.6667 1.2190 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2995 -179.1525 -169.8661 0.0656 3.4958 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695937 Eh

Energy Value Units
HF -1389.3369594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0397 2.6667 1.2190 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2995 -179.1525 -169.8661 0.0655 3.4958 1.3480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43910694 Eh

Energy Value Units
HF -1389.4391069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0582 2.7167 1.2725 5.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1330 -179.2146 -169.3006 -0.3563 3.7639 1.2114

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