GENERAL INFO

Title: azoxystrobin_Z_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424438
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: -1389.32877840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1461 -1.8318 -0.7863 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9703 -167.8626 -170.5590 2.4319 -17.8920 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877840 Eh
Zero-point correction 0.352261 Eh
Thermal correction to Energy 0.379116 Eh
Thermal correction to Enthalpy 0.380060 Eh
Thermal correction to Gibbs Free Energy 0.290603 Eh
Sum of electronic and zero-point Energies -1388.976518 Eh
Sum of electronic and thermal Energies -1388.949663 Eh
Sum of electronic and thermal Enthalpies -1388.948719 Eh
Sum of electronic and thermal Free Energies -1389.038175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1461 -1.8318 -0.7863 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9703 -167.8626 -170.5590 2.4319 -17.8920 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877840 Eh

Energy Value Units
HF -1389.3287784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1461 -1.8318 -0.7863 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9703 -167.8626 -170.5590 2.4319 -17.8920 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877840 Eh

Energy Value Units
HF -1389.3287784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1461 -1.8318 -0.7863 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9703 -167.8626 -170.5590 2.4319 -17.8920 -0.4761

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43106928 Eh

Energy Value Units
HF -1389.4310693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1920 -1.8696 -0.8440 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3008 -167.6665 -170.3790 2.6288 -17.5492 -0.2960

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