GENERAL INFO

Title: azoxystrobin_Z_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424437
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: -1389.32877849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 -1.8295 0.7753 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0131 -167.8417 -170.5808 2.4343 17.9301 0.4676

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877849 Eh
Zero-point correction 0.352259 Eh
Thermal correction to Energy 0.379116 Eh
Thermal correction to Enthalpy 0.380060 Eh
Thermal correction to Gibbs Free Energy 0.290546 Eh
Sum of electronic and zero-point Energies -1388.976519 Eh
Sum of electronic and thermal Energies -1388.949663 Eh
Sum of electronic and thermal Enthalpies -1388.948718 Eh
Sum of electronic and thermal Free Energies -1389.038232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 -1.8295 0.7753 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0131 -167.8417 -170.5808 2.4343 17.9301 0.4676

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877849 Eh

Energy Value Units
HF -1389.3287785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 -1.8295 0.7753 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0131 -167.8417 -170.5808 2.4343 17.9301 0.4676

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877849 Eh

Energy Value Units
HF -1389.3287785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1407 -1.8295 0.7753 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0131 -167.8417 -170.5808 2.4343 17.9301 0.4676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43106806 Eh

Energy Value Units
HF -1389.4310681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1864 -1.8671 0.8331 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3440 -167.6455 -170.4008 2.6319 17.5876 0.2873

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