GENERAL INFO

Title: azoxystrobin_E_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233899
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: -1389.33695939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 2.6666 1.2196 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3036 -179.1490 -169.8669 0.0579 3.4905 1.3469

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695939 Eh
Zero-point correction 0.352835 Eh
Thermal correction to Energy 0.379397 Eh
Thermal correction to Enthalpy 0.380341 Eh
Thermal correction to Gibbs Free Energy 0.293510 Eh
Sum of electronic and zero-point Energies -1388.984124 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 -1389.043449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 2.6666 1.2196 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3035 -179.1490 -169.8669 0.0579 3.4905 1.3469

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695939 Eh

Energy Value Units
HF -1389.3369594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 2.6666 1.2196 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3035 -179.1490 -169.8669 0.0579 3.4905 1.3469

JOB |

Energies

Energy Value Units
SCF Done: -1389.33695939 Eh

Energy Value Units
HF -1389.3369594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0407 2.6666 1.2196 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3035 -179.1490 -169.8669 0.0579 3.4905 1.3469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43910701 Eh

Energy Value Units
HF -1389.439107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0592 2.7166 1.2731 5.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1374 -179.2112 -169.3010 -0.3637 3.7587 1.2104

Report data Creative Commons License
This HTML file Creative Commons License